ethyl (3S)-3-benzylpiperidine-3-carboxylate

C15H21NO2 — CID 10800527

IUPACethyl (3S)-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCNC1
InChIInChI=1S/C15H21NO2/c1-2-18-14(17)15(9-6-10-16-12-15)11-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3/t15-/m0/s1
InChIKeyPSRCBRFNAHXZGZ-HNNXBMFYSA-N
MW247.34 g/mol
LogP2.16
Rot. Bonds4

About ethyl (3S)-3-benzylpiperidine-3-carboxylate

ethyl (3S)-3-benzylpiperidine-3-carboxylate (PubChem CID 10800527) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (3S)-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-benzylpiperidine-3-carboxylate
PubChem CID10800527
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (3S)-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCNC1
InChIInChI=1S/C15H21NO2/c1-2-18-14(17)15(9-6-10-16-12-15)11-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3/t15-/m0/s1
InChIKeyPSRCBRFNAHXZGZ-HNNXBMFYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
3-benzyl-N,N-dimethylpiperidine-3-carboxamide
CID 86184563
3-phenylpropyl 3-propylpiperidine-3-carboxylate
CID 63138075
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 95207559
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
diethyl 2-benzylpiperidine-3,3-dicarboxylate
CID 21436196

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-benzylpiperidine-3-carboxylate (CID 10800527) is ethyl (3S)-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-benzylpiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCNC1.
What is the InChIKey of ethyl (3S)-3-benzylpiperidine-3-carboxylate?
The InChIKey is PSRCBRFNAHXZGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-14(17)15(9-6-10-16-12-15)11-13-7-4-3-5-8-13/h3-5,7-8,16H,2,6,9-12H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-benzylpiperidine-3-carboxylate?
ethyl (3S)-3-benzylpiperidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 10800527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).