(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H20N2O7S — CID 54048220

IUPAC(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc(OC(C)=O)cc2)N2C(=O)C(N)C2SC1
InChIInChI=1S/C19H20N2O7S/c1-10(22)26-8-13-9-29-18-15(20)17(24)21(18)16(13)19(25)27-7-12-3-5-14(6-4-12)28-11(2)23/h3-6,15,18H,7-9,20H2,1-2H3
InChIKeyLRAUDPNRQUKPOW-UHFFFAOYSA-N
MW420.44 g/mol
LogP0.71
Rot. Bonds6

About (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54048220) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54048220
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OCc2ccc(OC(C)=O)cc2)N2C(=O)C(N)C2SC1
InChIInChI=1S/C19H20N2O7S/c1-10(22)26-8-13-9-29-18-15(20)17(24)21(18)16(13)19(25)27-7-12-3-5-14(6-4-12)28-11(2)23/h3-6,15,18H,7-9,20H2,1-2H3
InChIKeyLRAUDPNRQUKPOW-UHFFFAOYSA-N
XLogP0.71
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54048220) is (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCc2ccc(OC(C)=O)cc2)N2C(=O)C(N)C2SC1.
What is the InChIKey of (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LRAUDPNRQUKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-10(22)26-8-13-9-29-18-15(20)17(24)21(18)16(13)19(25)27-7-12-3-5-14(6-4-12)28-11(2)23/h3-6,15,18H,7-9,20H2,1-2H3.
What are the key properties of (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)methyl 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).