(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C32H41F3N2O6 — CID 140857436

About (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140857436) has the molecular formula C32H41F3N2O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 140857436
• Molecular Formula: C32H41F3N2O6
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.29
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C(C)C
• InChI: InChI=1S/C32H41F3N2O6/c1-18(2)21-11-7-8-12-22(21)25-27(43-17-19-15-20(32(33,34)35)16-36-28(19)41-6)24(31(3,4)5)26(30(39)40)37(25)29(38)23-13-9-10-14-42-23/h7-8,11-12,15-16,18,23-27H,9-10,13-14,17H2,1-6H3,(H,39,40)/t23-,24+,25-,26-,27-/m0/s1
• InChIKey: JUISNINAKUSNLF-YUDMECHNSA-N
• XLogP: 6.39
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140857436) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C(C)C.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is JUISNINAKUSNLF-YUDMECHNSA-N. The full InChI is InChI=1S/C32H41F3N2O6/c1-18(2)21-11-7-8-12-22(21)25-27(43-17-19-15-20(32(33,34)35)16-36-28(19)41-6)24(31(3,4)5)26(30(39)40)37(25)29(38)23-13-9-10-14-42-23/h7-8,11-12,15-16,18,23-27H,9-10,13-14,17H2,1-6H3,(H,39,40)/t23-,24+,25-,26-,27-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 606.68 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).