3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19N3O6 — CID 20506626

About 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506626) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20506626
• Molecular Formula: C13H19N3O6
• Molecular Weight: 313.31 g/mol
• Exact Mass: 313.13
• IUPAC Name: 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(COCCNC(N)=O)CC12
• InChI: InChI=1S/C13H19N3O6/c1-6(17)9-8-4-7(5-22-3-2-15-13(14)21)10(12(19)20)16(8)11(9)18/h6,8-9,17H,2-5H2,1H3,(H,19,20)(H3,14,15,21)
• InChIKey: OKGJCOUKNRWRGP-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.31
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506626) is 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(COCCNC(N)=O)CC12.

What is the InChIKey of 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is OKGJCOUKNRWRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-6(17)9-8-4-7(5-22-3-2-15-13(14)21)10(12(19)20)16(8)11(9)18/h6,8-9,17H,2-5H2,1H3,(H,19,20)(H3,14,15,21).

What are the key properties of 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of -1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(carbamoylamino)ethoxymethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).