tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C32H36F7NO5 — CID 91216028

About tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 91216028) has the molecular formula C32H36F7NO5 and a molecular weight of 647.63 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
• PubChem CID: 91216028
• Molecular Formula: C32H36F7NO5
• Molecular Weight: 647.63 g/mol
• Exact Mass: 647.25
• IUPAC Name: tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C=CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H36F7NO5/c1-18(20-14-21(31(34,35)36)16-22(15-20)32(37,38)39)43-25-17-40(28(42)45-30(5,6)7)24(12-13-26(41)44-29(2,3)4)27(25)19-8-10-23(33)11-9-19/h8-16,18,24-25,27H,17H2,1-7H3/t18-,24+,25+,27+/m1/s1
• InChIKey: PHMTUFMUERYQPV-DKSDRHEWSA-N
• XLogP: 8.61
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 91216028) is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C=CC(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?

The InChIKey is PHMTUFMUERYQPV-DKSDRHEWSA-N. The full InChI is InChI=1S/C32H36F7NO5/c1-18(20-14-21(31(34,35)36)16-22(15-20)32(37,38)39)43-25-17-40(28(42)45-30(5,6)7)24(12-13-26(41)44-29(2,3)4)27(25)19-8-10-23(33)11-9-19/h8-16,18,24-25,27H,17H2,1-7H3/t18-,24+,25+,27+/m1/s1.

What are the key properties of tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 647.63 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91216028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).