tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate

C38H51F3N2O4 — CID 140859312

About tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140859312) has the molecular formula C38H51F3N2O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
• PubChem CID: 140859312
• Molecular Formula: C38H51F3N2O4
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.38
• IUPAC Name: tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
• SMILES: COc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C38H51F3N2O4/c1-35(2,3)29-30(42-23-26-22-27(18-19-28(26)46-7)37(20-21-37)38(39,40)41)31(24-14-10-8-11-15-24)43(32(29)34(45)47-36(4,5)6)33(44)25-16-12-9-13-17-25/h8,10-11,14-15,18-19,22,25,29-32,42H,9,12-13,16-17,20-21,23H2,1-7H3/t29-,30-,31-,32-/m0/s1
• InChIKey: FYXLABYWSDCDMW-YDPTYEFTSA-N
• XLogP: 8.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate (CID 140859312) is tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate is COc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?

The InChIKey is FYXLABYWSDCDMW-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H51F3N2O4/c1-35(2,3)29-30(42-23-26-22-27(18-19-28(26)46-7)37(20-21-37)38(39,40)41)31(24-14-10-8-11-15-24)43(32(29)34(45)47-36(4,5)6)33(44)25-16-12-9-13-17-25/h8,10-11,14-15,18-19,22,25,29-32,42H,9,12-13,16-17,20-21,23H2,1-7H3/t29-,30-,31-,32-/m0/s1.

What are the key properties of tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate?

tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 656.83 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140859312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).