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

C30H34F7NO5 — CID 86636015

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

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 86636015) has the molecular formula C30H34F7NO5 and a molecular weight of 621.59 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-methoxy-2-methyl-3-oxopropyl)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-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
• PubChem CID: 86636015
• Molecular Formula: C30H34F7NO5
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.23
• IUPAC Name: tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)C(C)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/C30H34F7NO5/c1-16(26(39)41-6)11-23-25(18-7-9-22(31)10-8-18)24(15-38(23)27(40)43-28(3,4)5)42-17(2)19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h7-10,12-14,16-17,23-25H,11,15H2,1-6H3/t16?,17-,23+,24+,25+/m1/s1
• InChIKey: UUFNZBPNWTUROO-TVCABANOSA-N
• XLogP: 7.91
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methoxy-2-methyl-3-oxopropyl)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-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate (CID 86636015) is tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)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-methoxy-2-methyl-3-oxopropyl)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-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate is COC(=O)C(C)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 (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?

The InChIKey is UUFNZBPNWTUROO-TVCABANOSA-N. The full InChI is InChI=1S/C30H34F7NO5/c1-16(26(39)41-6)11-23-25(18-7-9-22(31)10-8-18)24(15-38(23)27(40)43-28(3,4)5)42-17(2)19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h7-10,12-14,16-17,23-25H,11,15H2,1-6H3/t16?,17-,23+,24+,25+/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-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 621.59 g/mol, XLogP of 7.91, 7 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-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).