ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate

C15H17NO3S — CID 101390973

IUPACethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N2CCCS[C@]12c1ccccc1
InChIInChI=1S/C15H17NO3S/c1-2-19-14(18)12-13(17)16-9-6-10-20-15(12,16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,15-/m1/s1
InChIKeyVXIUDRZRIWSHNF-IUODEOHRSA-N
MW291.37 g/mol
LogP2.00
Rot. Bonds3

About ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate

ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 101390973) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
PubChem CID101390973
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N2CCCS[C@]12c1ccccc1
InChIInChI=1S/C15H17NO3S/c1-2-19-14(18)12-13(17)16-9-6-10-20-15(12,16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,15-/m1/s1
InChIKeyVXIUDRZRIWSHNF-IUODEOHRSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate with MolForge

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Related Compounds

ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
(8-Oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-7-yl) acetate
CID 469523
ethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168120
ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
CID 135020703
ethyl (3R,4R)-2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
CID 10758260
ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168119
cis-7-(1-Methylethenyl)-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 22217562
ethyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 101881311
methyl (6R)-4-acetamido-7-amino-3-methyl-8-oxo-4-phenyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70496616
Methyl 3-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
CID 174386029
6-Phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 601132
(6S,7S)-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10491530

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate (CID 101390973) is ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate is CCOC(=O)[C@H]1C(=O)N2CCCS[C@]12c1ccccc1.
What is the InChIKey of ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is VXIUDRZRIWSHNF-IUODEOHRSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-19-14(18)12-13(17)16-9-6-10-20-15(12,16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate?
ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7R)-8-oxo-6-phenyl-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 101390973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).