2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H25NO7 — CID 118987476

IUPAC2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21
InChIInChI=1S/C23H25NO7/c1-22(2,3)20(27)29-15-30-21(28)23(12-7-10-16-8-5-4-6-9-16)17(11-13-25)31-19-14-18(26)24(19)23/h4-11,13,19H,12,14-15H2,1-3H3/b10-7+,17-11-/t19-,23?/m1/s1
InChIKeyRTZMBJMWCNEYEE-HUCLUGSFSA-N
MW427.45 g/mol
LogP2.59
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987476) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987476
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21
InChIInChI=1S/C23H25NO7/c1-22(2,3)20(27)29-15-30-21(28)23(12-7-10-16-8-5-4-6-9-16)17(11-13-25)31-19-14-18(26)24(19)23/h4-11,13,19H,12,14-15H2,1-3H3/b10-7+,17-11-/t19-,23?/m1/s1
InChIKeyRTZMBJMWCNEYEE-HUCLUGSFSA-N
XLogP2.59
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-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 (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987476) is 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RTZMBJMWCNEYEE-HUCLUGSFSA-N. The full InChI is InChI=1S/C23H25NO7/c1-22(2,3)20(27)29-15-30-21(28)23(12-7-10-16-8-5-4-6-9-16)17(11-13-25)31-19-14-18(26)24(19)23/h4-11,13,19H,12,14-15H2,1-3H3/b10-7+,17-11-/t19-,23?/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).