(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C13H15N3O3S — CID 88676941

IUPAC(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12
InChIInChI=1S/C13H15N3O3S/c14-9-10(17)16-7-13(12(18)19,8-20-11(9)16)6-15-4-2-1-3-5-15/h1-5,9,11H,6-8,14H2/t9?,11-,13?/m1/s1
InChIKeyHRZXZFHKKAMKQW-DMLGSKKGSA-N
MW293.35 g/mol
LogP-2.05
Rot. Bonds3

About (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88676941) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88676941
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12
InChIInChI=1S/C13H15N3O3S/c14-9-10(17)16-7-13(12(18)19,8-20-11(9)16)6-15-4-2-1-3-5-15/h1-5,9,11H,6-8,14H2/t9?,11-,13?/m1/s1
InChIKeyHRZXZFHKKAMKQW-DMLGSKKGSA-N
XLogP-2.05
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88732196
(6R)-7-amino-8-oxo-3-(pyrazin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88732197
(6R)-7-[acetyl(benzenesulfinyl)amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88769302
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88648086
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173428182
(6R)-7-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
sodium (6R)-7-amino-8-oxo-3-[[5-(2-sulfoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88683639
(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70362259
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165
(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88841054

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88676941) is (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is NC1C(=O)N2CC(C[n+]3ccccc3)(C(=O)[O-])CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is HRZXZFHKKAMKQW-DMLGSKKGSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-9-10(17)16-7-13(12(18)19,8-20-11(9)16)6-15-4-2-1-3-5-15/h1-5,9,11H,6-8,14H2/t9?,11-,13?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 293.35 g/mol, XLogP of -2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88676941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).