tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C30H34F4N2O5 — CID 86705538

About tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 86705538) has the molecular formula C30H34F4N2O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 86705538
• Molecular Formula: C30H34F4N2O5
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(C(F)(F)F)cc2F)CCC1(C)C
• InChI: InChI=1S/C30H34F4N2O5/c1-28(2,3)41-27(39)36-23(13-14-29(36,4)5)24(21-12-11-19(16-22(21)31)30(32,33)34)25(37)35-20(17-40-26(35)38)15-18-9-7-6-8-10-18/h6-12,16,20,23-24H,13-15,17H2,1-5H3/t20-,23+,24+/m1/s1
• InChIKey: GMSQSBWRZQQTOT-QDSKXPNFSA-N
• XLogP: 6.70
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 86705538) is tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(C(F)(F)F)cc2F)CCC1(C)C.

What is the InChIKey of tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is GMSQSBWRZQQTOT-QDSKXPNFSA-N. The full InChI is InChI=1S/C30H34F4N2O5/c1-28(2,3)41-27(39)36-23(13-14-29(36,4)5)24(21-12-11-19(16-22(21)31)30(32,33)34)25(37)35-20(17-40-26(35)38)15-18-9-7-6-8-10-18/h6-12,16,20,23-24H,13-15,17H2,1-5H3/t20-,23+,24+/m1/s1.

What are the key properties of tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86705538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).