(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N7O4S — CID 10738342

About (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10738342) has the molecular formula C14H15N7O4S and a molecular weight of 377.39 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10738342
• Molecular Formula: C14H15N7O4S
• Molecular Weight: 377.39 g/mol
• Exact Mass: 377.09
• IUPAC Name: (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4nn[nH]n4)C3=O)CS[C@H]12
• InChI: InChI=1S/C14H15N7O4S/c15-9-12(23)21-10(14(24)25)7(5-26-13(9)21)3-6-1-2-20(11(6)22)4-8-16-18-19-17-8/h3,9,13H,1-2,4-5,15H2,(H,24,25)(H,16,17,18,19)/b6-3+/t9-,13-/m1/s1
• InChIKey: YOUJJYOJNULAER-ORYXSNNOSA-N
• XLogP: -1.56
• TPSA: 158.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.39
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10738342) is (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(Cc4nn[nH]n4)C3=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YOUJJYOJNULAER-ORYXSNNOSA-N. The full InChI is InChI=1S/C14H15N7O4S/c15-9-12(23)21-10(14(24)25)7(5-26-13(9)21)3-6-1-2-20(11(6)22)4-8-16-18-19-17-8/h3,9,13H,1-2,4-5,15H2,(H,24,25)(H,16,17,18,19)/b6-3+/t9-,13-/m1/s1.

What are the key properties of (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of -1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2H-tetrazol-5-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10738342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).