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

C26H29Cl2NO4 — CID 58573813

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](CO)N1C(=O)[C@@](C)(C2CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2NO4/c1-3-19(14-30)29-23(15-7-9-17(27)10-8-15)21(16-5-4-6-18(28)11-16)13-26(2,25(29)33)22-12-20(22)24(31)32/h4-11,19-23,30H,3,12-14H2,1-2H3,(H,31,32)/t19-,20?,21+,22?,23+,26+/m0/s1
InChIKeySJUVNAFJCJXJBJ-SGKAMIJQSA-N
MW490.43 g/mol
LogP5.55
Rot. Bonds7

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 58573813) has the molecular formula C26H29Cl2NO4 and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID58573813
Molecular FormulaC26H29Cl2NO4
Molecular Weight490.43 g/mol
Exact Mass489.15
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](CO)N1C(=O)[C@@](C)(C2CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H29Cl2NO4/c1-3-19(14-30)29-23(15-7-9-17(27)10-8-15)21(16-5-4-6-18(28)11-16)13-26(2,25(29)33)22-12-20(22)24(31)32/h4-11,19-23,30H,3,12-14H2,1-2H3,(H,31,32)/t19-,20?,21+,22?,23+,26+/m0/s1
InChIKeySJUVNAFJCJXJBJ-SGKAMIJQSA-N
XLogP5.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid (CID 58573813) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid is CC[C@@H](CO)N1C(=O)[C@@](C)(C2CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is SJUVNAFJCJXJBJ-SGKAMIJQSA-N. The full InChI is InChI=1S/C26H29Cl2NO4/c1-3-19(14-30)29-23(15-7-9-17(27)10-8-15)21(16-5-4-6-18(28)11-16)13-26(2,25(29)33)22-12-20(22)24(31)32/h4-11,19-23,30H,3,12-14H2,1-2H3,(H,31,32)/t19-,20?,21+,22?,23+,26+/m0/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 490.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58573813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).