[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate

C20H23NO5S — CID 142921679

IUPAC[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
SMILESCO[C@@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@H](OC(=O)c3ccccc3)S[C@H]12
InChIInChI=1S/C20H23NO5S/c1-11-13(15(22)20(2,3)4)21-16(23)14(25-5)17(21)27-19(11)26-18(24)12-9-7-6-8-10-12/h6-10,14,17,19H,1-5H3/t14-,17-,19-/m1/s1
InChIKeyYEXLWUBKMYYLML-LSBZLQRGSA-N
MW389.47 g/mol
LogP2.99
Rot. Bonds4

About [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate

[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate (PubChem CID 142921679) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
PubChem CID142921679
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
SMILESCO[C@@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@H](OC(=O)c3ccccc3)S[C@H]12
InChIInChI=1S/C20H23NO5S/c1-11-13(15(22)20(2,3)4)21-16(23)14(25-5)17(21)27-19(11)26-18(24)12-9-7-6-8-10-12/h6-10,14,17,19H,1-5H3/t14-,17-,19-/m1/s1
InChIKeyYEXLWUBKMYYLML-LSBZLQRGSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate with MolForge

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Related Compounds

[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
CID 70081523
benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
CID 57293925
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57000857
(7S)-7-benzoyloxy-8-oxo-3-(phenylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 164788855
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774965

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The IUPAC name of [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate (CID 142921679) is [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate.
What is the SMILES notation for [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The canonical SMILES for [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate is CO[C@@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@H](OC(=O)c3ccccc3)S[C@H]12.
What is the InChIKey of [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The InChIKey is YEXLWUBKMYYLML-LSBZLQRGSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-11-13(15(22)20(2,3)4)21-16(23)14(25-5)17(21)27-19(11)26-18(24)12-9-7-6-8-10-12/h6-10,14,17,19H,1-5H3/t14-,17-,19-/m1/s1.
What are the key properties of [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate has a molecular weight of 389.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate is sourced from PubChem (CID 142921679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).