1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride

C13H14ClN3O3S — CID 22805256

IUPAC1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride
SMILESN[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12.[Cl-]
InChIInChI=1S/C13H13N3O3S.ClH/c14-10-11(17)16-6-8(7-20-12(10)16)5-15-3-1-9(2-4-15)13(18)19;/h1-4,6,10,12H,5,7,14H2;1H/t10-,12+;/m1./s1
InChIKeyAEIOGRPTJMCHMF-IYJPBCIQSA-N
MW327.79 g/mol
LogP-3.20
Rot. Bonds3

About 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride

1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride (PubChem CID 22805256) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride.

Molecular Properties

Compound Name1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride
PubChem CID22805256
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride
SMILESN[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12.[Cl-]
InChIInChI=1S/C13H13N3O3S.ClH/c14-10-11(17)16-6-8(7-20-12(10)16)5-15-3-1-9(2-4-15)13(18)19;/h1-4,6,10,12H,5,7,14H2;1H/t10-,12+;/m1./s1
InChIKeyAEIOGRPTJMCHMF-IYJPBCIQSA-N
XLogP-3.20
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 5-3.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride?
The IUPAC name of 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride (CID 22805256) is 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride.
What is the SMILES notation for 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride?
The canonical SMILES for 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride is N[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12.[Cl-].
What is the InChIKey of 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride?
The InChIKey is AEIOGRPTJMCHMF-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H13N3O3S.ClH/c14-10-11(17)16-6-8(7-20-12(10)16)5-15-3-1-9(2-4-15)13(18)19;/h1-4,6,10,12H,5,7,14H2;1H/t10-,12+;/m1./s1.
What are the key properties of 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride?
1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride has a molecular weight of 327.79 g/mol, XLogP of -3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid chloride is sourced from PubChem (CID 22805256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).