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

C24H21NO5 — CID 118181206

IUPACbenzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO5/c26-15-13-20-24(25-21(27)16-22(25)30-20,14-7-12-18-8-3-1-4-9-18)23(28)29-17-19-10-5-2-6-11-19/h1-13,15,22H,14,16-17H2/b12-7+,20-13-/t22-,24?/m1/s1
InChIKeyKBUJSCWFZMYQLR-QQKZXBOMSA-N
MW403.43 g/mol
LogP3.24
Rot. Bonds7

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

benzyl (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 118181206) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118181206
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namebenzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO5/c26-15-13-20-24(25-21(27)16-22(25)30-20,14-7-12-18-8-3-1-4-9-18)23(28)29-17-19-10-5-2-6-11-19/h1-13,15,22H,14,16-17H2/b12-7+,20-13-/t22-,24?/m1/s1
InChIKeyKBUJSCWFZMYQLR-QQKZXBOMSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (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

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Frequently Asked Questions

What is the IUPAC name of benzyl (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 benzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118181206) is benzyl (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 benzyl (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 benzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C/C=C1\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (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 KBUJSCWFZMYQLR-QQKZXBOMSA-N. The full InChI is InChI=1S/C24H21NO5/c26-15-13-20-24(25-21(27)16-22(25)30-20,14-7-12-18-8-3-1-4-9-18)23(28)29-17-19-10-5-2-6-11-19/h1-13,15,22H,14,16-17H2/b12-7+,20-13-/t22-,24?/m1/s1.
What are the key properties of benzyl (3Z,5R)-7-oxo-3-(2-oxoethylidene)-2-[(E)-3-phenylprop-2-enyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (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 403.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 118181206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).