[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C23H31FN4O8 — CID 57033738

About [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 57033738) has the molecular formula C23H31FN4O8 and a molecular weight of 510.52 g/mol. Its IUPAC name is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 57033738
• Molecular Formula: C23H31FN4O8
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.21
• IUPAC Name: [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)COC(=O)C(C)(CO)CO)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H31FN4O8/c1-15(31)25-10-17-11-28(22(34)36-17)16-3-4-19(18(24)9-16)26-5-7-27(8-6-26)20(32)12-35-21(33)23(2,13-29)14-30/h3-4,9,17,29-30H,5-8,10-14H2,1-2H3,(H,25,31)
• InChIKey: XKJMFAYTSIKMCW-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 57033738) is [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)COC(=O)C(C)(CO)CO)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is XKJMFAYTSIKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O8/c1-15(31)25-10-17-11-28(22(34)36-17)16-3-4-19(18(24)9-16)26-5-7-27(8-6-26)20(32)12-35-21(33)23(2,13-29)14-30/h3-4,9,17,29-30H,5-8,10-14H2,1-2H3,(H,25,31).

What are the key properties of [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 510.52 g/mol, XLogP of -0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 57033738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).