ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate

C17H22N2O2 — CID 114480965

IUPACethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)16-5-4-8-19(12-16)11-15-7-6-14(10-18)9-13(15)2/h6-7,9,16H,3-5,8,11-12H2,1-2H3
InChIKeyNSBDCAJQECZPSD-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.64
Rot. Bonds4

About ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 114480965) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID114480965
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)16-5-4-8-19(12-16)11-15-7-6-14(10-18)9-13(15)2/h6-7,9,16H,3-5,8,11-12H2,1-2H3
InChIKeyNSBDCAJQECZPSD-UHFFFAOYSA-N
XLogP2.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 16554670
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate (CID 114480965) is ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(C#N)cc2C)C1.
What is the InChIKey of ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is NSBDCAJQECZPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-21-17(20)16-5-4-8-19(12-16)11-15-7-6-14(10-18)9-13(15)2/h6-7,9,16H,3-5,8,11-12H2,1-2H3.
What are the key properties of ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 114480965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).