(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H15N3O7S — CID 70567253

About (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70567253) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70567253
• Molecular Formula: C15H15N3O7S
• Molecular Weight: 381.37 g/mol
• Exact Mass: 381.06
• IUPAC Name: (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@H]2SC1
• InChI: InChI=1S/C15H15N3O7S/c16-15(23)25-5-7-6-26-13-10(12(20)18(13)11(7)14(21)22)17-9(19)4-8-2-1-3-24-8/h1-3,10,13H,4-6H2,(H2,16,23)(H,17,19)(H,21,22)/t10?,13-/m1/s1
• InChIKey: XBUWXBBVKVCANA-JLOHTSLTSA-N
• XLogP: -0.34
• TPSA: 152.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.37
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70567253) is (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@H]2SC1.

What is the InChIKey of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XBUWXBBVKVCANA-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H15N3O7S/c16-15(23)25-5-7-6-26-13-10(12(20)18(13)11(7)14(21)22)17-9(19)4-8-2-1-3-24-8/h1-3,10,13H,4-6H2,(H2,16,23)(H,17,19)(H,21,22)/t10?,13-/m1/s1.

What are the key properties of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70567253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).