ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate

C17H22N2O2 — CID 53395322

IUPACethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C#N)CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-16(20)17(13-18)9-10-19(14(2)11-17)12-15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3
InChIKeySIEAIBCTUHYJQF-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.74
Rot. Bonds4

About ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate

ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate (PubChem CID 53395322) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate
PubChem CID53395322
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C#N)CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-16(20)17(13-18)9-10-19(14(2)11-17)12-15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3
InChIKeySIEAIBCTUHYJQF-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 146158159
ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
CID 145050669
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
CID 102257993
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
N-benzyl-1-cyano-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80501320
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
CID 126455584
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate (CID 53395322) is ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate is CCOC(=O)C1(C#N)CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate?
The InChIKey is SIEAIBCTUHYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-21-16(20)17(13-18)9-10-19(14(2)11-17)12-15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate?
ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 53395322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).