benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate

C28H25F3N2O5 — CID 101414043

About benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate

benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate (PubChem CID 101414043) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
• PubChem CID: 101414043
• Molecular Formula: C28H25F3N2O5
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.17
• IUPAC Name: benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C28H25F3N2O5/c29-28(30,31)23(25(34)33-22(18-38-27(33)36)16-19-10-4-1-5-11-19)24(21-14-8-3-9-15-21)32-26(35)37-17-20-12-6-2-7-13-20/h1-15,22-24H,16-18H2,(H,32,35)/t22-,23-,24-/m0/s1
• InChIKey: OOZVQVKLFMGKJE-HJOGWXRNSA-N
• XLogP: 5.42
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?

The IUPAC name of benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate (CID 101414043) is benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?

The canonical SMILES for benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate is O=C(N[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?

The InChIKey is OOZVQVKLFMGKJE-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c29-28(30,31)23(25(34)33-22(18-38-27(33)36)16-19-10-4-1-5-11-19)24(21-14-8-3-9-15-21)32-26(35)37-17-20-12-6-2-7-13-20/h1-15,22-24H,16-18H2,(H,32,35)/t22-,23-,24-/m0/s1.

What are the key properties of benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?

benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate has a molecular weight of 526.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate is sourced from PubChem (CID 101414043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).