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

C28H30F7NO5 — CID 86627406

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

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 86627406) has the molecular formula C28H30F7NO5 and a molecular weight of 593.54 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• PubChem CID: 86627406
• Molecular Formula: C28H30F7NO5
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.20
• IUPAC Name: tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)C[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/C28H30F7NO5/c1-15(17-10-18(27(30,31)32)12-19(11-17)28(33,34)35)40-22-14-36(25(38)41-26(2,3)4)21(13-23(37)39-5)24(22)16-6-8-20(29)9-7-16/h6-12,15,21-22,24H,13-14H2,1-5H3/t15-,21-,22+,24+/m1/s1
• InChIKey: ILQJSCBHZJCZCR-LMIIYESCSA-N
• XLogP: 7.28
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 86627406) is tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

The InChIKey is ILQJSCBHZJCZCR-LMIIYESCSA-N. The full InChI is InChI=1S/C28H30F7NO5/c1-15(17-10-18(27(30,31)32)12-19(11-17)28(33,34)35)40-22-14-36(25(38)41-26(2,3)4)21(13-23(37)39-5)24(22)16-6-8-20(29)9-7-16/h6-12,15,21-22,24H,13-14H2,1-5H3/t15-,21-,22+,24+/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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 593.54 g/mol, XLogP of 7.28, 6 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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86627406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).