tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C29H34ClFN2O5 — CID 68759224

About tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 68759224) has the molecular formula C29H34ClFN2O5 and a molecular weight of 545.05 g/mol. Its IUPAC name is tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 68759224
• Molecular Formula: C29H34ClFN2O5
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.21
• IUPAC Name: tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C([C@@H](C(=O)N2C(=O)OCC2Cc2ccccc2)c2ccc(Cl)c(F)c2)CCC1(C)C
• InChI: InChI=1S/C29H34ClFN2O5/c1-28(2,3)38-27(36)33-23(13-14-29(33,4)5)24(19-11-12-21(30)22(31)16-19)25(34)32-20(17-37-26(32)35)15-18-9-7-6-8-10-18/h6-12,16,20,23-24H,13-15,17H2,1-5H3/t20?,23?,24-/m0/s1
• InChIKey: PBRMMVQLCXFAKM-BOYUCYPVSA-N
• XLogP: 6.33
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 68759224) is tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C([C@@H](C(=O)N2C(=O)OCC2Cc2ccccc2)c2ccc(Cl)c(F)c2)CCC1(C)C.

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

The InChIKey is PBRMMVQLCXFAKM-BOYUCYPVSA-N. The full InChI is InChI=1S/C29H34ClFN2O5/c1-28(2,3)38-27(36)33-23(13-14-29(33,4)5)24(19-11-12-21(30)22(31)16-19)25(34)32-20(17-37-26(32)35)15-18-9-7-6-8-10-18/h6-12,16,20,23-24H,13-15,17H2,1-5H3/t20?,23?,24-/m0/s1.

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

tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 545.05 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68759224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).