(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H19NO5S — CID 11068058

IUPAC(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)CS[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C17H19NO5S/c1-10-9-24-16-14(22-3)15(19)18(16)13(10)17(20)23-8-11-4-6-12(21-2)7-5-11/h4-7,14,16H,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyLAOGUOLHNZQITK-GOEBONIOSA-N
MW349.41 g/mol
LogP1.94
Rot. Bonds5

About (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11068058) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID11068058
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)CS[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C17H19NO5S/c1-10-9-24-16-14(22-3)15(19)18(16)13(10)17(20)23-8-11-4-6-12(21-2)7-5-11/h4-7,14,16H,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyLAOGUOLHNZQITK-GOEBONIOSA-N
XLogP1.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-methoxy-benzyl ester
CID 14760235
3-Acetoxymethyl-5,5,8-trioxo-7-phenoxy-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 15726845
benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24819054
Propyl (6r,7r)-3-methyl-8-oxo-7-(2-phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011659
4-methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (1:1)
CID 14032024
3-Acetoxymethyl-5,5,8-trioxo-7-(2-phenoxy-acetoxy)-5lambda*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
CID 15726862
ethyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155554184
ethyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13944632
propyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 73673715
benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148321
methyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11646233
tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726837

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11068058) is (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C)CS[C@@H]3[C@@H](OC)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LAOGUOLHNZQITK-GOEBONIOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-10-9-24-16-14(22-3)15(19)18(16)13(10)17(20)23-8-11-4-6-12(21-2)7-5-11/h4-7,14,16H,8-9H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11068058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).