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

C31H38F3NO5 — CID 140857462

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

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857462) has the molecular formula C31H38F3NO5 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857462
• Molecular Formula: C31H38F3NO5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C31H38F3NO5/c1-30(2,3)24-26(29(37)38)35(28(36)20-13-9-6-10-14-20)25(19-11-7-5-8-12-19)27(24)40-18-21-17-22(31(32,33)34)15-16-23(21)39-4/h5,7-8,11-12,15-17,20,24-27H,6,9-10,13-14,18H2,1-4H3,(H,37,38)/t24-,25+,26+,27+/m1/s1
• InChIKey: WREYIHKXCVYUNM-WKAQUBQDSA-N
• XLogP: 6.88
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857462) is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

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

The InChIKey is WREYIHKXCVYUNM-WKAQUBQDSA-N. The full InChI is InChI=1S/C31H38F3NO5/c1-30(2,3)24-26(29(37)38)35(28(36)20-13-9-6-10-14-20)25(19-11-7-5-8-12-19)27(24)40-18-21-17-22(31(32,33)34)15-16-23(21)39-4/h5,7-8,11-12,15-17,20,24-27H,6,9-10,13-14,18H2,1-4H3,(H,37,38)/t24-,25+,26+,27+/m1/s1.

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

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).