2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H17NO5S — CID 70601532

IUPAC2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C[C@H]2S1
InChIInChI=1S/C13H17NO5S/c1-7-10(14-8(15)5-9(14)20-7)11(16)18-6-19-12(17)13(2,3)4/h9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyAOJLJZHXCJOAIN-SECBINFHSA-N
MW299.35 g/mol
LogP1.61
Rot. Bonds3

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

2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70601532) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70601532
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C[C@H]2S1
InChIInChI=1S/C13H17NO5S/c1-7-10(14-8(15)5-9(14)20-7)11(16)18-6-19-12(17)13(2,3)4/h9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyAOJLJZHXCJOAIN-SECBINFHSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70601532) is 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C[C@H]2S1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AOJLJZHXCJOAIN-SECBINFHSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-7-10(14-8(15)5-9(14)20-7)11(16)18-6-19-12(17)13(2,3)4/h9H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70601532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).