ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate

C17H22N2O2 — CID 115536524

IUPACethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(C#N)c2ccccc2)C1
InChIInChI=1S/C17H22N2O2/c1-2-21-17(20)15-9-6-10-19(12-15)13-16(11-18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-10,12-13H2,1H3/t15-,16?/m0/s1
InChIKeyALYDABXHSFTWES-VYRBHSGPSA-N
MW286.38 g/mol
LogP2.57
Rot. Bonds5

About ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate (PubChem CID 115536524) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
PubChem CID115536524
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(C#N)c2ccccc2)C1
InChIInChI=1S/C17H22N2O2/c1-2-21-17(20)15-9-6-10-19(12-15)13-16(11-18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-10,12-13H2,1H3/t15-,16?/m0/s1
InChIKeyALYDABXHSFTWES-VYRBHSGPSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
CID 64536050
3-(3-ethylpiperidin-1-yl)-2-phenylpropanenitrile
CID 64536940
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate (CID 115536524) is ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(C#N)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is ALYDABXHSFTWES-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-21-17(20)15-9-6-10-19(12-15)13-16(11-18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-10,12-13H2,1H3/t15-,16?/m0/s1.
What are the key properties of ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 115536524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).