(6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H15N3O4S2 — CID 67908523

About (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67908523) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67908523
• Molecular Formula: C12H15N3O4S2
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.05
• IUPAC Name: (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1CCC(SC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C1=O
• InChI: InChI=1S/C12H15N3O4S2/c1-14-3-2-5(9(14)16)21-6-4-20-11-7(13)10(17)15(11)8(6)12(18)19/h5,7,11H,2-4,13H2,1H3,(H,18,19)/t5?,7-,11-/m1/s1
• InChIKey: IQBQUJYHMDPYCX-ZEVHWPMGSA-N
• XLogP: -0.51
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67908523) is (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCC(SC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)C1=O.

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

The InChIKey is IQBQUJYHMDPYCX-ZEVHWPMGSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-14-3-2-5(9(14)16)21-6-4-20-11-7(13)10(17)15(11)8(6)12(18)19/h5,7,11H,2-4,13H2,1H3,(H,18,19)/t5?,7-,11-/m1/s1.

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

(6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).