2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C27H31Cl2NO4 — CID 67998658

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998658) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67998658
• Molecular Formula: C27H31Cl2NO4
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@H](O)[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31Cl2NO4/c1-3-22(31)25(17-7-8-17)30-24(16-9-11-19(28)12-10-16)21(18-5-4-6-20(29)13-18)14-27(2,26(30)34)15-23(32)33/h4-6,9-13,17,21-22,24-25,31H,3,7-8,14-15H2,1-2H3,(H,32,33)/t21-,22+,24-,25+,27-/m1/s1
• InChIKey: RAAKFYNHMLQZKX-CTYGKYNXSA-N
• XLogP: 6.08
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998658) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@H](O)[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=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-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is RAAKFYNHMLQZKX-CTYGKYNXSA-N. The full InChI is InChI=1S/C27H31Cl2NO4/c1-3-22(31)25(17-7-8-17)30-24(16-9-11-19(28)12-10-16)21(18-5-4-6-20(29)13-18)14-27(2,26(30)34)15-23(32)33/h4-6,9-13,17,21-22,24-25,31H,3,7-8,14-15H2,1-2H3,(H,32,33)/t21-,22+,24-,25+,27-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 504.45 g/mol, XLogP of 6.08, 8 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-[(1S,2S)-1-cyclopropyl-2-hydroxybutyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).