[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid

C27H30ClFN2O6 — CID 68734385

About [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid

[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid (PubChem CID 68734385) has the molecular formula C27H30ClFN2O6 and a molecular weight of 533.00 g/mol. Its IUPAC name is [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
• PubChem CID: 68734385
• Molecular Formula: C27H30ClFN2O6
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.18
• IUPAC Name: [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid
• SMILES: COC1CCC(N(C[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)O)CC1
• InChI: InChI=1S/C27H30ClFN2O6/c1-36-21-10-8-19(9-11-21)30(26(33)34)15-22(18-7-12-23(28)24(29)14-18)25(32)31-20(16-37-27(31)35)13-17-5-3-2-4-6-17/h2-7,12,14,19-22H,8-11,13,15-16H2,1H3,(H,33,34)/t19?,20-,21?,22-/m1/s1
• InChIKey: HQIOJNVRGQXKLY-JYAXOCDNSA-N
• XLogP: 5.09
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?

The IUPAC name of [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid (CID 68734385) is [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid.

What is the SMILES notation for [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?

The canonical SMILES for [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid is COC1CCC(N(C[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2ccc(Cl)c(F)c2)C(=O)O)CC1.

What is the InChIKey of [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?

The InChIKey is HQIOJNVRGQXKLY-JYAXOCDNSA-N. The full InChI is InChI=1S/C27H30ClFN2O6/c1-36-21-10-8-19(9-11-21)30(26(33)34)15-22(18-7-12-23(28)24(29)14-18)25(32)31-20(16-37-27(31)35)13-17-5-3-2-4-6-17/h2-7,12,14,19-22H,8-11,13,15-16H2,1H3,(H,33,34)/t19?,20-,21?,22-/m1/s1.

What are the key properties of [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid?

[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid has a molecular weight of 533.00 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-(4-methoxycyclohexyl)carbamic acid is sourced from PubChem (CID 68734385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).