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

C15H15NO4S — CID 70433393

IUPAC(4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CCS[C@@H]3CC(=O)N23)cc1
InChIInChI=1S/C15H15NO4S/c1-19-11-4-2-10(3-5-11)9-20-15(18)12-6-7-21-14-8-13(17)16(12)14/h2-6,14H,7-9H2,1H3/t14-/m1/s1
InChIKeyUQJXHLBZULXQBV-CQSZACIVSA-N
MW305.36 g/mol
LogP1.93
Rot. Bonds4

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

(4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70433393) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70433393
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CCS[C@@H]3CC(=O)N23)cc1
InChIInChI=1S/C15H15NO4S/c1-19-11-4-2-10(3-5-11)9-20-15(18)12-6-7-21-14-8-13(17)16(12)14/h2-6,14H,7-9H2,1H3/t14-/m1/s1
InChIKeyUQJXHLBZULXQBV-CQSZACIVSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70433393) is (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=CCS[C@@H]3CC(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UQJXHLBZULXQBV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-11-4-2-10(3-5-11)9-20-15(18)12-6-7-21-14-8-13(17)16(12)14/h2-6,14H,7-9H2,1H3/t14-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70433393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).