(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

C10H11BrN2O4S — CID 154503190

IUPAC(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC(=O)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12
InChIInChI=1S/C10H11BrN2O4S/c1-4(14)12-6-8(15)13-7(10(16)17)5(2-11)3-18-9(6)13/h3,6-7,9H,2H2,1H3,(H,12,14)(H,16,17)/t6?,7?,9-/m1/s1
InChIKeyUEEBSUZUFHUBFQ-QXUHLLMWSA-N
MW335.18 g/mol
LogP0.14
Rot. Bonds3

About (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (PubChem CID 154503190) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
PubChem CID154503190
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
SMILESCC(=O)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12
InChIInChI=1S/C10H11BrN2O4S/c1-4(14)12-6-8(15)13-7(10(16)17)5(2-11)3-18-9(6)13/h3,6-7,9H,2H2,1H3,(H,12,14)(H,16,17)/t6?,7?,9-/m1/s1
InChIKeyUEEBSUZUFHUBFQ-QXUHLLMWSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69010909
(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69008378
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
(6R,7R)-3-methoxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70560009
(2R,6S,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635679
(2R)-3-(acetyloxymethyl)-8-oxo-7-[(5-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88639029
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-4-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 56637801
tert-butyl (6S)-7-acetamido-3-(4-ethyl-1,3-dioxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 54147332
tert-butyl (2R,6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10895579
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937

Frequently Asked Questions

What is the IUPAC name of (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid (CID 154503190) is (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is CC(=O)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12.
What is the InChIKey of (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
The InChIKey is UEEBSUZUFHUBFQ-QXUHLLMWSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c1-4(14)12-6-8(15)13-7(10(16)17)5(2-11)3-18-9(6)13/h3,6-7,9H,2H2,1H3,(H,12,14)(H,16,17)/t6?,7?,9-/m1/s1.
What are the key properties of (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid?
(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid has a molecular weight of 335.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid is sourced from PubChem (CID 154503190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).