(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid

C22H25NO3 — CID 40800623

IUPAC(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C2[C@@H](C(=O)O)CCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO3/c1-15(2)17-8-10-18(11-9-17)21-19(22(25)26)12-13-20(24)23(21)14-16-6-4-3-5-7-16/h3-11,15,19,21H,12-14H2,1-2H3,(H,25,26)/t19-,21?/m0/s1
InChIKeyPIYIFZMOYJCEOW-ZQRQZVKFSA-N
MW351.45 g/mol
LogP4.37
Rot. Bonds5

About (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid

(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid (PubChem CID 40800623) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
PubChem CID40800623
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C2[C@@H](C(=O)O)CCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO3/c1-15(2)17-8-10-18(11-9-17)21-19(22(25)26)12-13-20(24)23(21)14-16-6-4-3-5-7-16/h3-11,15,19,21H,12-14H2,1-2H3,(H,25,26)/t19-,21?/m0/s1
InChIKeyPIYIFZMOYJCEOW-ZQRQZVKFSA-N
XLogP4.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-benzyl-6-oxo-2-phenyl-N,N-di(propan-2-yl)piperidine-3-carboxamide
CID 101404403
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
(5R,6R)-1-benzyl-5-(morpholine-4-carbonyl)-6-phenylpiperidin-2-one
CID 94582684
1-benzyl-N-[3-(methylamino)propyl]-6-oxo-2-phenylpiperidine-3-carboxamide
CID 119429433
1-benzyl-6-phenyl-5-(piperazine-1-carbonyl)piperidin-2-one;hydrochloride
CID 119400053
(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95291447
4-[(1-benzyl-6-oxo-2-phenylpiperidine-3-carbonyl)amino]butanoic acid
CID 119170729
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 115528867
(2S,3R)-2-(2-chlorophenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 51982847
1-benzyl-N-[(2,5-dimethylfuran-3-yl)methyl]-6-oxo-2-phenylpiperidine-3-carboxamide
CID 86950512
1-benzyl-6-oxo-2-phenyl-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide
CID 119509741

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid (CID 40800623) is (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid is CC(C)c1ccc(C2[C@@H](C(=O)O)CCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid?
The InChIKey is PIYIFZMOYJCEOW-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15(2)17-8-10-18(11-9-17)21-19(22(25)26)12-13-20(24)23(21)14-16-6-4-3-5-7-16/h3-11,15,19,21H,12-14H2,1-2H3,(H,25,26)/t19-,21?/m0/s1.
What are the key properties of (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid?
(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 40800623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).