(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid

C25H29Cl2NO3 — CID 175123757

IUPAC(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid
SMILESCC[C@](C(=O)O)(N1C(=O)CC[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C25H29Cl2NO3/c1-5-25(23(30)31,24(2,3)4)28-21(29)14-13-20(17-7-6-8-19(27)15-17)22(28)16-9-11-18(26)12-10-16/h6-12,15,20,22H,5,13-14H2,1-4H3,(H,30,31)/t20-,22-,25-/m1/s1
InChIKeyMPMNXLPDLOHYGS-QFZWGZQFSA-N
MW462.42 g/mol
LogP6.72
Rot. Bonds5

About (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid

(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid (PubChem CID 175123757) has the molecular formula C25H29Cl2NO3 and a molecular weight of 462.42 g/mol. Its IUPAC name is (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid
PubChem CID175123757
Molecular FormulaC25H29Cl2NO3
Molecular Weight462.42 g/mol
Exact Mass461.15
IUPAC Name(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid
SMILESCC[C@](C(=O)O)(N1C(=O)CC[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C25H29Cl2NO3/c1-5-25(23(30)31,24(2,3)4)28-21(29)14-13-20(17-7-6-8-19(27)15-17)22(28)16-9-11-18(26)12-10-16/h6-12,15,20,22H,5,13-14H2,1-4H3,(H,30,31)/t20-,22-,25-/m1/s1
InChIKeyMPMNXLPDLOHYGS-QFZWGZQFSA-N
XLogP6.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(3S)-1,1,3-trifluoro-2-hydroxy-2-methylpentan-3-yl]piperidin-3-yl]acetic acid
CID 89481593
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(R)-cyclopropyl(pyridin-2-yl)methyl]piperidin-2-one
CID 169323219
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
CID 102456658
(2R,3R)-2-(3-chlorophenyl)-1-ethyl-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxopiperidine-3-carboxamide
CID 110087336
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4R)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid;2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S,4S)-5-hydroxy-4,5-dimethylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 158028780
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
2-[(3R,6S)-1-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 166058864
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175130250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid (CID 175123757) is (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid is CC[C@](C(=O)O)(N1C(=O)CC[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid?
The InChIKey is MPMNXLPDLOHYGS-QFZWGZQFSA-N. The full InChI is InChI=1S/C25H29Cl2NO3/c1-5-25(23(30)31,24(2,3)4)28-21(29)14-13-20(17-7-6-8-19(27)15-17)22(28)16-9-11-18(26)12-10-16/h6-12,15,20,22H,5,13-14H2,1-4H3,(H,30,31)/t20-,22-,25-/m1/s1.
What are the key properties of (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid?
(2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid has a molecular weight of 462.42 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]-2-ethyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175123757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).