(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H15BrN2O5S — CID 70463386

IUPAC(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(CBr)(C(=O)O)CS(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C15H15BrN2O5S/c16-6-15(14(21)22)7-18-12(20)10(13(18)24(23)8-15)17-11(19)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,17,19)(H,21,22)/t10?,13-,15?,24?/m1/s1
InChIKeyHBNPWTOUWFRSSC-RVQAREOZSA-N
MW415.27 g/mol
LogP0.18
Rot. Bonds4

About (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70463386) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70463386
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC Name(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(CBr)(C(=O)O)CS(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C15H15BrN2O5S/c16-6-15(14(21)22)7-18-12(20)10(13(18)24(23)8-15)17-11(19)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,17,19)(H,21,22)/t10?,13-,15?,24?/m1/s1
InChIKeyHBNPWTOUWFRSSC-RVQAREOZSA-N
XLogP0.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 50.18
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

trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70463852
(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70463173
methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70500627
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70597250
N-(4-oxopiperidin-1-yl)benzamide
CID 57261442
N-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 102358584
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425367
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70463386) is (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(NC1C(=O)N2CC(CBr)(C(=O)O)CS(=O)[C@H]12)c1ccccc1.
What is the InChIKey of (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is HBNPWTOUWFRSSC-RVQAREOZSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c16-6-15(14(21)22)7-18-12(20)10(13(18)24(23)8-15)17-11(19)9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,17,19)(H,21,22)/t10?,13-,15?,24?/m1/s1.
What are the key properties of (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 415.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70463386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).