(4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one

C28H34ClFN2O3 — CID 68735656

About (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one (PubChem CID 68735656) has the molecular formula C28H34ClFN2O3 and a molecular weight of 501.04 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
• PubChem CID: 68735656
• Molecular Formula: C28H34ClFN2O3
• Molecular Weight: 501.04 g/mol
• Exact Mass: 500.22
• IUPAC Name: (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)N1[C@H]([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)CCC1(C)C
• InChI: InChI=1S/C28H34ClFN2O3/c1-27(2,3)32-23(13-14-28(32,4)5)24(19-11-12-21(29)22(30)16-19)25(33)31-20(17-35-26(31)34)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: IZMJHQNQHZCWSY-QDSKXPNFSA-N
• XLogP: 6.19
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one (CID 68735656) is (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one is CC(C)(C)N1[C@H]([C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)CCC1(C)C.

What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one?

The InChIKey is IZMJHQNQHZCWSY-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H34ClFN2O3/c1-27(2,3)32-23(13-14-28(32,4)5)24(19-11-12-21(29)22(30)16-19)25(33)31-20(17-35-26(31)34)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 (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one has a molecular weight of 501.04 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2S)-2-[(2S)-1-tert-butyl-5,5-dimethylpyrrolidin-2-yl]-2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).