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

C13H14N3O3S+ — CID 54344195

IUPAC1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESNC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12
InChIInChI=1S/C13H13N3O3S/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/p+1/t10?,12-/m0/s1
InChIKeyUBCVUGNCZPCHMF-KFJBMODSSA-O
MW292.34 g/mol
LogP-0.20
Rot. Bonds3

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

1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 54344195) has the molecular formula C13H14N3O3S+ and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
PubChem CID54344195
Molecular FormulaC13H14N3O3S+
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESNC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12
InChIInChI=1S/C13H13N3O3S/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/p+1/t10?,12-/m0/s1
InChIKeyUBCVUGNCZPCHMF-KFJBMODSSA-O
XLogP-0.20
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.20
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)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 54344195) is 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is NC1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@@H]12.
What is the InChIKey of 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The InChIKey is UBCVUGNCZPCHMF-KFJBMODSSA-O. The full InChI is InChI=1S/C13H13N3O3S/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/p+1/t10?,12-/m0/s1.
What are the key properties of 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 54344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).