methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H15BrN2O4S — CID 69008022

IUPACmethyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CBr)CS[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C16H15BrN2O4S/c1-23-16(22)12-10(7-17)8-24-15-11(14(21)19(12)15)18-13(20)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,18,20)/t11-,15-/m1/s1
InChIKeyGQJJTZFURJWXJE-IAQYHMDHSA-N
MW411.28 g/mol
LogP1.52
Rot. Bonds4

About methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69008022) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID69008022
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Namemethyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CBr)CS[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C16H15BrN2O4S/c1-23-16(22)12-10(7-17)8-24-15-11(14(21)19(12)15)18-13(20)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,18,20)/t11-,15-/m1/s1
InChIKeyGQJJTZFURJWXJE-IAQYHMDHSA-N
XLogP1.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425367
tert-butyl (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 154410950
(6R)-7-benzamido-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131716125
benzhydryl (6R)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70491125
benzhydryl (6R,7S)-7-[(4-hydroxybenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154410948
(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22812546

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69008022) is methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(CBr)CS[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GQJJTZFURJWXJE-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-23-16(22)12-10(7-17)8-24-15-11(14(21)19(12)15)18-13(20)9-5-3-2-4-6-9/h2-6,11,15H,7-8H2,1H3,(H,18,20)/t11-,15-/m1/s1.
What are the key properties of methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69008022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).