(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid

C22H23Cl2NO4 — CID 102456658

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
SMILESCC[C@@H](CO)N1C(=O)[C@@H](C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO4/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)18(11-19(21(25)27)22(28)29)14-4-3-5-16(24)10-14/h3-10,17-20,26H,2,11-12H2,1H3,(H,28,29)/t17-,18+,19-,20+/m0/s1
InChIKeyQFBWJARGZRBJBR-ZGXWSNOMSA-N
MW436.34 g/mol
LogP4.52
Rot. Bonds6

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid (PubChem CID 102456658) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
PubChem CID102456658
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
SMILESCC[C@@H](CO)N1C(=O)[C@@H](C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO4/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)18(11-19(21(25)27)22(28)29)14-4-3-5-16(24)10-14/h3-10,17-20,26H,2,11-12H2,1H3,(H,28,29)/t17-,18+,19-,20+/m0/s1
InChIKeyQFBWJARGZRBJBR-ZGXWSNOMSA-N
XLogP4.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730792
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573811

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid (CID 102456658) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid is CC[C@@H](CO)N1C(=O)[C@@H](C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid?
The InChIKey is QFBWJARGZRBJBR-ZGXWSNOMSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)18(11-19(21(25)27)22(28)29)14-4-3-5-16(24)10-14/h3-10,17-20,26H,2,11-12H2,1H3,(H,28,29)/t17-,18+,19-,20+/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid has a molecular weight of 436.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 102456658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).