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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:22:27 UTC

Update Date

2023-02-21 17:27:14 UTC

HMDB ID

HMDB0039835

Secondary Accession Numbers

HMDB39835

Metabolite Identification

Common Name

2-(2-Furanyl)piperidine

Description

2-(2-Furanyl)piperidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-(2-Furanyl)piperidine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Piperidinyl)furan	HMDB

Chemical Formula

C₉H₁₃NO

Average Molecular Weight

151.2056

Monoisotopic Molecular Weight

151.099714043

IUPAC Name

2-(furan-2-yl)piperidine

Traditional Name

2-(furan-2-yl)piperidine

CAS Registry Number

97073-24-0

SMILES

C1CCC(NC1)C1=CC=CO1

InChI Identifier

InChI=1S/C9H13NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h3,5,7-8,10H,1-2,4,6H2

InChI Key

MIJFUNGHFNXZGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Piperidine
Heteroaromatic compound
Furan
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039835)
Cytoplasm (HMDB: HMDB0039835)

Source

Exogenous

Food

Food (HMDB: HMDB0039835)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039835)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10250 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	1.71	ALOGPS
logP	1.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.17 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.51 m³·mol⁻¹	ChemAxon
Polarizability	17.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.633	31661259
DarkChem	[M-H]-	129.728	31661259
DeepCCS	[M+H]+	136.305	30932474
DeepCCS	[M-H]-	133.923	30932474
DeepCCS	[M-2H]-	170.272	30932474
DeepCCS	[M+Na]+	145.335	30932474
AllCCS	[M+H]+	132.9	32859911
AllCCS	[M+H-H2O]+	128.0	32859911
AllCCS	[M+NH4]+	137.4	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	135.8	32859911
AllCCS	[M+Na-2H]-	136.8	32859911
AllCCS	[M+HCOO]-	137.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Furanyl)piperidine	C1CCC(NC1)C1=CC=CO1	1695.2	Standard polar	33892256
2-(2-Furanyl)piperidine	C1CCC(NC1)C1=CC=CO1	1159.2	Standard non polar	33892256
2-(2-Furanyl)piperidine	C1CCC(NC1)C1=CC=CO1	1211.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Furanyl)piperidine,1TMS,isomer #1	C[Si](C)(C)N1CCCCC1C1=CC=CO1	1443.1	Semi standard non polar	33892256
2-(2-Furanyl)piperidine,1TMS,isomer #1	C[Si](C)(C)N1CCCCC1C1=CC=CO1	1389.6	Standard non polar	33892256
2-(2-Furanyl)piperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC1C1=CC=CO1	1674.1	Semi standard non polar	33892256
2-(2-Furanyl)piperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC1C1=CC=CO1	1595.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Furanyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-8900000000-35ebdf628ec830d48dcc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Furanyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Positive-QTOF	splash10-0udi-0900000000-c496bf6ddd23ffe684fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Positive-QTOF	splash10-0udi-4900000000-61cf939333bef226a19b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Positive-QTOF	splash10-0f8c-9000000000-77aacf0124d684c083df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Negative-QTOF	splash10-0udi-0900000000-3822f1bf3db0c3ff1bb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Negative-QTOF	splash10-0udi-1900000000-c0fa8e7e41977cc0045f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Negative-QTOF	splash10-0q33-9700000000-1614ee9ab48249ecc3f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Negative-QTOF	splash10-0udi-0900000000-1c71ef4ed8c1b09fb863	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Negative-QTOF	splash10-0udi-4900000000-50300778517d7a1e37cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Negative-QTOF	splash10-0007-9100000000-04d87fcbace060fdcbb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 10V, Positive-QTOF	splash10-0udi-3900000000-d905dd55089ae9cbce6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 20V, Positive-QTOF	splash10-0udi-3900000000-c3cd66275a444535d617	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Furanyl)piperidine 40V, Positive-QTOF	splash10-0kar-9300000000-0240149210d45de48ba9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019488

KNApSAcK ID

Not Available

Chemspider ID

3902331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4715025

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1880491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(2-Furanyl)piperidine (HMDB0039835)

MOL for HMDB0039835 (2-(2-Furanyl)piperidine)

3D MOL for HMDB0039835 (2-(2-Furanyl)piperidine)

3D SDF for HMDB0039835 (2-(2-Furanyl)piperidine)

3D-SDF for HMDB0039835 (2-(2-Furanyl)piperidine)

PDB for HMDB0039835 (2-(2-Furanyl)piperidine)

3D PDB for HMDB0039835 (2-(2-Furanyl)piperidine)

SMILES for HMDB0039835 (2-(2-Furanyl)piperidine)

INCHI for HMDB0039835 (2-(2-Furanyl)piperidine)

Structure for HMDB0039835 (2-(2-Furanyl)piperidine)

3D Structure for HMDB0039835 (2-(2-Furanyl)piperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra