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

C32H36F7NO5 — CID 86636000

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

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 86636000) has the molecular formula C32H36F7NO5 and a molecular weight of 647.63 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(1-methoxy-2-methyl-1-oxopent-4-en-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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 86636000
• Molecular Formula: C32H36F7NO5
• Molecular Weight: 647.63 g/mol
• Exact Mass: 647.25
• IUPAC Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
• SMILES: C=CCC(C)(C(=O)OC)[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/C32H36F7NO5/c1-8-13-30(6,27(41)43-7)26-25(19-9-11-23(33)12-10-19)24(17-40(26)28(42)45-29(3,4)5)44-18(2)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h8-12,14-16,18,24-26H,1,13,17H2,2-7H3/t18-,24+,25-,26-,30?/m1/s1
• InChIKey: FZQGKIQTGZCWDZ-OTJVXZQQSA-N
• XLogP: 8.47
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-(1-methoxy-2-methyl-1-oxopent-4-en-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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (CID 86636000) is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(1-methoxy-2-methyl-1-oxopent-4-en-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-(1-methoxy-2-methyl-1-oxopent-4-en-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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is C=CCC(C)(C(=O)OC)[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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is FZQGKIQTGZCWDZ-OTJVXZQQSA-N. The full InChI is InChI=1S/C32H36F7NO5/c1-8-13-30(6,27(41)43-7)26-25(19-9-11-23(33)12-10-19)24(17-40(26)28(42)45-29(3,4)5)44-18(2)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h8-12,14-16,18,24-26H,1,13,17H2,2-7H3/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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 647.63 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-(1-methoxy-2-methyl-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).