(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid

C21H20N2O3 — CID 95276730

IUPAC(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
SMILESN#Cc1cccc(C2[C@@H](C(=O)O)CCC(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-14-16-7-4-8-17(13-16)20-18(21(25)26)9-10-19(24)23(20)12-11-15-5-2-1-3-6-15/h1-8,13,18,20H,9-12H2,(H,25,26)/t18-,20?/m0/s1
InChIKeyQVLPFSBTEZUXGZ-LROBGIAVSA-N
MW348.40 g/mol
LogP3.17
Rot. Bonds5

About (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid

(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid (PubChem CID 95276730) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
PubChem CID95276730
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
SMILESN#Cc1cccc(C2[C@@H](C(=O)O)CCC(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-14-16-7-4-8-17(13-16)20-18(21(25)26)9-10-19(24)23(20)12-11-15-5-2-1-3-6-15/h1-8,13,18,20H,9-12H2,(H,25,26)/t18-,20?/m0/s1
InChIKeyQVLPFSBTEZUXGZ-LROBGIAVSA-N
XLogP3.17
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-(3-cyanophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 95598832
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2R,3R)-6-oxo-2-phenyl-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95301325

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid (CID 95276730) is (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid is N#Cc1cccc(C2[C@@H](C(=O)O)CCC(=O)N2CCc2ccccc2)c1.
What is the InChIKey of (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid?
The InChIKey is QVLPFSBTEZUXGZ-LROBGIAVSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-14-16-7-4-8-17(13-16)20-18(21(25)26)9-10-19(24)23(20)12-11-15-5-2-1-3-6-15/h1-8,13,18,20H,9-12H2,(H,25,26)/t18-,20?/m0/s1.
What are the key properties of (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid?
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95276730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).