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

C15H16N2O4S — CID 70597250

IUPAC(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C15H16N2O4S/c1-15(14(20)21)7-17-12(19)10(13(17)22-8-15)16-11(18)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,16,18)(H,20,21)/t10?,13-,15?/m1/s1
InChIKeyVUWMNJWTKMMROB-VROQLPPWSA-N
MW320.37 g/mol
LogP0.79
Rot. Bonds3

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

(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70597250) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70597250
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C15H16N2O4S/c1-15(14(20)21)7-17-12(19)10(13(17)22-8-15)16-11(18)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,16,18)(H,20,21)/t10?,13-,15?/m1/s1
InChIKeyVUWMNJWTKMMROB-VROQLPPWSA-N
XLogP0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide
CID 68628081
methylsulfanylmethyl (6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70361136
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389336
methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70500627
(6R)-7-[[2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420686
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
2,2,2-trichloroethyl (6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70360865
(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635526
(6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859848
tert-butyl (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239

Frequently Asked Questions

What is the IUPAC name of (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70597250) is (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC1(C(=O)O)CS[C@@H]2C(NC(=O)c3ccccc3)C(=O)N2C1.
What is the InChIKey of (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VUWMNJWTKMMROB-VROQLPPWSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-15(14(20)21)7-17-12(19)10(13(17)22-8-15)16-11(18)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,16,18)(H,20,21)/t10?,13-,15?/m1/s1.
What are the key properties of (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70597250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).