ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate

C17H22N2O2 — CID 82135557

IUPACethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccccc2CC#N)C1
InChIInChI=1S/C17H22N2O2/c1-2-21-17(20)16-8-5-11-19(13-16)12-15-7-4-3-6-14(15)9-10-18/h3-4,6-7,16H,2,5,8-9,11-13H2,1H3
InChIKeyBJYNCCDYEBEWNF-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.53
Rot. Bonds5

About ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate

ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate (PubChem CID 82135557) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
PubChem CID82135557
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccccc2CC#N)C1
InChIInChI=1S/C17H22N2O2/c1-2-21-17(20)16-8-5-11-19(13-16)12-15-7-4-3-6-14(15)9-10-18/h3-4,6-7,16H,2,5,8-9,11-13H2,1H3
InChIKeyBJYNCCDYEBEWNF-UHFFFAOYSA-N
XLogP2.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
CID 16618079
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
CID 115536524
ethyl (3R)-1-[(2-methoxycarbonylfuran-3-yl)methyl]piperidine-3-carboxylate
CID 81339448
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate (CID 82135557) is ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccccc2CC#N)C1.
What is the InChIKey of ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate?
The InChIKey is BJYNCCDYEBEWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-21-17(20)16-8-5-11-19(13-16)12-15-7-4-3-6-14(15)9-10-18/h3-4,6-7,16H,2,5,8-9,11-13H2,1H3.
What are the key properties of ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate?
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 82135557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).