(6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H20N3O3S+ — CID 91324947

About (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91324947) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91324947
• Molecular Formula: C13H20N3O3S+
• Molecular Weight: 298.39 g/mol
• Exact Mass: 298.12
• IUPAC Name: (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1CCC[NH+]1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C13H19N3O3S/c1-7-3-2-4-15(7)5-8-6-20-12-9(14)11(17)16(12)10(8)13(18)19/h7,9,12H,2-6,14H2,1H3,(H,18,19)/p+1/t7?,9?,12-/m0/s1
• InChIKey: IQXIVKMHKOLIIG-FMDDCXKFSA-O
• XLogP: -1.37
• TPSA: 88.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.39
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91324947) is (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1CCC[NH+]1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.

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

The InChIKey is IQXIVKMHKOLIIG-FMDDCXKFSA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-7-3-2-4-15(7)5-8-6-20-12-9(14)11(17)16(12)10(8)13(18)19/h7,9,12H,2-6,14H2,1H3,(H,18,19)/p+1/t7?,9?,12-/m0/s1.

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

(6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 298.39 g/mol, XLogP of -1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(2-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91324947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).