(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

C7H10Cl2N2O3S — CID 70362259

IUPAC(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
SMILESCl.NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C7H9ClN2O3S.ClH/c8-7(6(12)13)1-10-4(11)3(9)5(10)14-2-7;/h3,5H,1-2,9H2,(H,12,13);1H/t3?,5-,7?;/m1./s1
InChIKeyASIFGGCZDRSZKB-PSGCEQDESA-N
MW273.14 g/mol
LogP-0.29
Rot. Bonds1

About (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride

(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (PubChem CID 70362259) has the molecular formula C7H10Cl2N2O3S and a molecular weight of 273.14 g/mol. Its IUPAC name is (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
PubChem CID70362259
Molecular FormulaC7H10Cl2N2O3S
Molecular Weight273.14 g/mol
Exact Mass271.98
IUPAC Name(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
SMILESCl.NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12
InChIInChI=1S/C7H9ClN2O3S.ClH/c8-7(6(12)13)1-10-4(11)3(9)5(10)14-2-7;/h3,5H,1-2,9H2,(H,12,13);1H/t3?,5-,7?;/m1./s1
InChIKeyASIFGGCZDRSZKB-PSGCEQDESA-N
XLogP-0.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67709719
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
sodium;(6R)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydride
CID 174536011
(6R)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70636676
(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-amino-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67887573
8-amino-4-methyl-9-oxo-6-thia-1-azatricyclo[5.2.0.02,4]nonane-2-carboxylic acid
CID 77098500
(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88676941
(6R)-3-chloro-7-(3-chloro-N-(2-sulfoacetyl)anilino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88760529
(6R)-7-[[2-(3-aminopropoxyimino)-2-(5-amino-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173412430
(6R)-7-amino-3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70584347

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride (CID 70362259) is (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is Cl.NC1C(=O)N2CC(Cl)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
The InChIKey is ASIFGGCZDRSZKB-PSGCEQDESA-N. The full InChI is InChI=1S/C7H9ClN2O3S.ClH/c8-7(6(12)13)1-10-4(11)3(9)5(10)14-2-7;/h3,5H,1-2,9H2,(H,12,13);1H/t3?,5-,7?;/m1./s1.
What are the key properties of (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride?
(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride has a molecular weight of 273.14 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70362259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).