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

C13H24ClN3O5S — CID 67448940

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

(6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride (PubChem CID 67448940) has the molecular formula C13H24ClN3O5S and a molecular weight of 369.87 g/mol. Its IUPAC name is (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride
• PubChem CID: 67448940
• Molecular Formula: C13H24ClN3O5S
• Molecular Weight: 369.87 g/mol
• Exact Mass: 369.11
• IUPAC Name: (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride
• SMILES: CC1CCCN1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cl.O.O
• InChI: InChI=1S/C13H19N3O3S.ClH.2H2O/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);1H;2*1H2/t7?,9?,12-;;;/m0.../s1
• InChIKey: YIRKTEORUTWDBP-YEPVDZNJSA-N
• XLogP: -1.18
• TPSA: 149.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.87
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride (CID 67448940) is (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride.

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

The canonical SMILES for (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride is CC1CCCN1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.Cl.O.O.

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

The InChIKey is YIRKTEORUTWDBP-YEPVDZNJSA-N. The full InChI is InChI=1S/C13H19N3O3S.ClH.2H2O/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);1H;2*1H2/t7?,9?,12-;;;/m0.../s1.

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

(6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride has a molecular weight of 369.87 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(2-methylpyrrolidin-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate;hydrochloride is sourced from PubChem (CID 67448940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).