(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N3O8S — CID 10742742

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10742742) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10742742
• Molecular Formula: C20H21N3O8S
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccccc1CO/N=C/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
• InChI: InChI=1S/C20H21N3O8S/c1-11(24)30-8-13-10-32-19-16(18(26)23(19)17(13)20(27)28)22-15(25)7-21-31-9-12-5-3-4-6-14(12)29-2/h3-7,16,19H,8-10H2,1-2H3,(H,22,25)(H,27,28)/b21-7+/t16-,19-/m1/s1
• InChIKey: XKDBOYMNEMBXEK-AGJZLGFLSA-N
• XLogP: 0.50
• TPSA: 143.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10742742) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccccc1CO/N=C/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XKDBOYMNEMBXEK-AGJZLGFLSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-11(24)30-8-13-10-32-19-16(18(26)23(19)17(13)20(27)28)22-15(25)7-21-31-9-12-5-3-4-6-14(12)29-2/h3-7,16,19H,8-10H2,1-2H3,(H,22,25)(H,27,28)/b21-7+/t16-,19-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 463.47 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10742742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).