[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C17H22N4O8S — CID 173218527

About [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 173218527) has the molecular formula C17H22N4O8S and a molecular weight of 442.45 g/mol. Its IUPAC name is [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 173218527
• Molecular Formula: C17H22N4O8S
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.12
• IUPAC Name: [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: [H]/N=C(\NC(=O)N(C)C(=O)OCC)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C17H22N4O8S/c1-4-27-16(23)20(2)15(22)19-14(18)11-5-7-12(8-6-11)21-9-13(29-17(21)24)10-28-30(3,25)26/h5-8,13H,4,9-10H2,1-3H3,(H2,18,19,22)
• InChIKey: NEXHWOHFSDPEBS-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 155.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 173218527) is [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

What is the SMILES notation for [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is [H]/N=C(\NC(=O)N(C)C(=O)OCC)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The InChIKey is NEXHWOHFSDPEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O8S/c1-4-27-16(23)20(2)15(22)19-14(18)11-5-7-12(8-6-11)21-9-13(29-17(21)24)10-28-30(3,25)26/h5-8,13H,4,9-10H2,1-3H3,(H2,18,19,22).

What are the key properties of [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 442.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 173218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).