(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C32H40F3NO6 — CID 140857913

About (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 140857913) has the molecular formula C32H40F3NO6 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 140857913
• Molecular Formula: C32H40F3NO6
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.28
• IUPAC Name: (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(F)(F)F)cc1COC1[C@@H](c2ccccc2OC)N(C(=O)C2CCCCC2)[C@@H](C(=O)O)[C@@H]1C(C)(C)C
• InChI: InChI=1S/C32H40F3NO6/c1-31(2,3)25-27(30(38)39)36(29(37)19-11-7-6-8-12-19)26(22-13-9-10-14-24(22)41-5)28(25)42-18-20-17-21(32(33,34)35)15-16-23(20)40-4/h9-10,13-17,19,25-28H,6-8,11-12,18H2,1-5H3,(H,38,39)/t25-,26+,27+,28?/m0/s1
• InChIKey: CFTZIEHQZWHYTA-JRVZRWKPSA-N
• XLogP: 6.89
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 140857913) is (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1COC1[C@@H](c2ccccc2OC)N(C(=O)C2CCCCC2)[C@@H](C(=O)O)[C@@H]1C(C)(C)C.

What is the InChIKey of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?

The InChIKey is CFTZIEHQZWHYTA-JRVZRWKPSA-N. The full InChI is InChI=1S/C32H40F3NO6/c1-31(2,3)25-27(30(38)39)36(29(37)19-11-7-6-8-12-19)26(22-13-9-10-14-24(22)41-5)28(25)42-18-20-17-21(32(33,34)35)15-16-23(20)40-4/h9-10,13-17,19,25-28H,6-8,11-12,18H2,1-5H3,(H,38,39)/t25-,26+,27+,28?/m0/s1.

What are the key properties of (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?

(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).