1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate

C26H33FN2O9S — CID 11226859

About 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate

1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate (PubChem CID 11226859) has the molecular formula C26H33FN2O9S and a molecular weight of 568.62 g/mol. Its IUPAC name is 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate
• PubChem CID: 11226859
• Molecular Formula: C26H33FN2O9S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate
• SMILES: CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(=O)OC(C)OC(=O)C1CCCC1
• InChI: InChI=1S/C26H33FN2O9S/c1-16(30)28(25(32)37-17(2)36-24(31)19-5-3-4-6-19)14-21-15-29(26(33)38-21)20-7-8-22(23(27)13-20)18-9-11-39(34,35)12-10-18/h7-8,13,17-19,21H,3-6,9-12,14-15H2,1-2H3/t17?,21-/m0/s1
• InChIKey: GCTJNTIVSAUJQV-LFABVHOISA-N
• XLogP: 3.51
• TPSA: 136.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate?

The IUPAC name of 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate (CID 11226859) is 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate.

What is the SMILES notation for 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate?

The canonical SMILES for 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate is CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(=O)OC(C)OC(=O)C1CCCC1.

What is the InChIKey of 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate?

The InChIKey is GCTJNTIVSAUJQV-LFABVHOISA-N. The full InChI is InChI=1S/C26H33FN2O9S/c1-16(30)28(25(32)37-17(2)36-24(31)19-5-3-4-6-19)14-21-15-29(26(33)38-21)20-7-8-22(23(27)13-20)18-9-11-39(34,35)12-10-18/h7-8,13,17-19,21H,3-6,9-12,14-15H2,1-2H3/t17?,21-/m0/s1.

What are the key properties of 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate?

1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate has a molecular weight of 568.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxyethyl cyclopentanecarboxylate is sourced from PubChem (CID 11226859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).