[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H16N2O7S — CID 56623713

IUPAC[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)C1=C(Oc2ccc(C(N)=O)cc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C17H16N2O7S/c1-8(20)24-9(2)25-16(23)14-17(27-13-7-12(21)19(13)14)26-11-5-3-10(4-6-11)15(18)22/h3-6,9,13H,7H2,1-2H3,(H2,18,22)/t9-,13-/m1/s1
InChIKeyFMPVZFAEFJSMNI-NOZJJQNGSA-N
MW392.39 g/mol
LogP1.09
Rot. Bonds6

About [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56623713) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56623713
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)C1=C(Oc2ccc(C(N)=O)cc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C17H16N2O7S/c1-8(20)24-9(2)25-16(23)14-17(27-13-7-12(21)19(13)14)26-11-5-3-10(4-6-11)15(18)22/h3-6,9,13H,7H2,1-2H3,(H2,18,22)/t9-,13-/m1/s1
InChIKeyFMPVZFAEFJSMNI-NOZJJQNGSA-N
XLogP1.09
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56611431
2-acetyloxyethyl (5R,6S)-3-(4-carbamoylphenoxy)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22841064
[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56610031
1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70515746
4-(4-carbamoylphenoxy)benzamide
CID 156597124
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70434836
4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)oxybenzamide
CID 66023511
4-(4-fluorophenoxy)benzamide
CID 22142233
4-[2-[(1R)-1-hydroxyethyl]phenoxy]benzamide
CID 55182876
4-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)oxybenzamide
CID 66013536
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzamide
CID 80882078

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56623713) is [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)O[C@@H](C)OC(=O)C1=C(Oc2ccc(C(N)=O)cc2)S[C@@H]2CC(=O)N12.
What is the InChIKey of [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FMPVZFAEFJSMNI-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-8(20)24-9(2)25-16(23)14-17(27-13-7-12(21)19(13)14)26-11-5-3-10(4-6-11)15(18)22/h3-6,9,13H,7H2,1-2H3,(H2,18,22)/t9-,13-/m1/s1.
What are the key properties of [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56623713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).