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

C8H11BrN2O3S — CID 70357820

IUPAC(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CBr)(C(=O)O)CS[C@H]12
InChIInChI=1S/C8H11BrN2O3S/c9-1-8(7(13)14)2-11-5(12)4(10)6(11)15-3-8/h4,6H,1-3,10H2,(H,13,14)/t4?,6-,8?/m1/s1
InChIKeyOFTIGPVIOZSGKW-UXNMLULZSA-N
MW295.16 g/mol
LogP-0.31
Rot. Bonds2

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

(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70357820) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70357820
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CBr)(C(=O)O)CS[C@H]12
InChIInChI=1S/C8H11BrN2O3S/c9-1-8(7(13)14)2-11-5(12)4(10)6(11)15-3-8/h4,6H,1-3,10H2,(H,13,14)/t4?,6-,8?/m1/s1
InChIKeyOFTIGPVIOZSGKW-UXNMLULZSA-N
XLogP-0.31
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 5-0.31
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-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 67768665
(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-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70636676
(6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrochloride
CID 70362259
(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
(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
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70530304
(6R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88676941
(6R)-7-amino-8-oxo-3-(1,3-thiazole-4-carbonylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88841054
(6R)-7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67709719
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70487046
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70371165

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70357820) is (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CBr)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OFTIGPVIOZSGKW-UXNMLULZSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c9-1-8(7(13)14)2-11-5(12)4(10)6(11)15-3-8/h4,6H,1-3,10H2,(H,13,14)/t4?,6-,8?/m1/s1.
What are the key properties of (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 295.16 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70357820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).