(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

C13H14ClNO3 — CID 95358886

IUPAC(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-15-11(16)6-5-10(13(17)18)12(15)8-3-2-4-9(14)7-8/h2-4,7,10,12H,5-6H2,1H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyWUWOUZOTTGCOPK-ZYHUDNBSSA-N
MW267.71 g/mol
LogP2.33
Rot. Bonds2

About (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (PubChem CID 95358886) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
PubChem CID95358886
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
SMILESCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-15-11(16)6-5-10(13(17)18)12(15)8-3-2-4-9(14)7-8/h2-4,7,10,12H,5-6H2,1H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyWUWOUZOTTGCOPK-ZYHUDNBSSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354141
2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 83240953
2-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N,1-dimethyl-6-oxopiperidine-3-carboxamide
CID 155949173
(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95242214
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
[(2R,3S)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidin-3-yl]methyl acetate
CID 100619884
(3R)-1-[(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124684500
N-(4-chlorophenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 42651157
2-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119359150
3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid (CID 95358886) is (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
The InChIKey is WUWOUZOTTGCOPK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-15-11(16)6-5-10(13(17)18)12(15)8-3-2-4-9(14)7-8/h2-4,7,10,12H,5-6H2,1H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid?
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95358886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).