2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid

C27H31Cl2NO4 — CID 118712494

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid (PubChem CID 118712494) 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)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid
• PubChem CID: 118712494
• 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)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid
• SMILES: CC[C@@H]([C@@H]1CCCO1)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(23-8-5-13-34-23)30-25(17-9-11-19(28)12-10-17)21(18-6-4-7-20(29)14-18)15-27(2,26(30)33)16-24(31)32/h4,6-7,9-12,14,21-23,25H,3,5,8,13,15-16H2,1-2H3,(H,31,32)/t21-,22+,23+,25-,27-/m1/s1
• InChIKey: WWKWPSAIEAMHPQ-DZHCERKYSA-N
• XLogP: 6.49
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid (CID 118712494) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid is CC[C@@H]([C@@H]1CCCO1)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)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid?

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

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid has a molecular weight of 504.45 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 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)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 118712494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).