tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate

C32H38F7NO6 — CID 86635999

About tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 86635999) has the molecular formula C32H38F7NO6 and a molecular weight of 665.64 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 86635999
• Molecular Formula: C32H38F7NO6
• Molecular Weight: 665.64 g/mol
• Exact Mass: 665.26
• IUPAC Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)C(C)(CCCO)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H38F7NO6/c1-18(20-14-21(31(34,35)36)16-22(15-20)32(37,38)39)45-24-17-40(28(43)46-29(2,3)4)26(25(24)19-8-10-23(33)11-9-19)30(5,12-7-13-41)27(42)44-6/h8-11,14-16,18,24-26,41H,7,12-13,17H2,1-6H3/t18-,24+,25-,26-,30?/m1/s1
• InChIKey: DIQKHWBJKZFEOC-OTJVXZQQSA-N
• XLogP: 7.66
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.64
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate (CID 86635999) is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate is COC(=O)C(C)(CCCO)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is DIQKHWBJKZFEOC-OTJVXZQQSA-N. The full InChI is InChI=1S/C32H38F7NO6/c1-18(20-14-21(31(34,35)36)16-22(15-20)32(37,38)39)45-24-17-40(28(43)46-29(2,3)4)26(25(24)19-8-10-23(33)11-9-19)30(5,12-7-13-41)27(42)44-6/h8-11,14-16,18,24-26,41H,7,12-13,17H2,1-6H3/t18-,24+,25-,26-,30?/m1/s1.

What are the key properties of tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 665.64 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(5-hydroxy-1-methoxy-2-methyl-1-oxopentan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86635999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).