benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H19NO6 — CID 118987471

IUPACbenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1
InChIKeyPIPGAOFSHNWTAH-QGNNKKJBSA-N
MW357.36 g/mol
LogP1.08
Rot. Bonds7

About benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 118987471) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID118987471
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namebenzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1
InChIKeyPIPGAOFSHNWTAH-QGNNKKJBSA-N
XLogP1.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-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 benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 118987471) is benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C/C(C/C=C/CO)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PIPGAOFSHNWTAH-QGNNKKJBSA-N. The full InChI is InChI=1S/C19H19NO6/c21-9-5-4-8-14(11-22)18-17(20-15(23)10-16(20)26-18)19(24)25-12-13-6-2-1-3-7-13/h1-7,11,16-17,21H,8-10,12H2/b5-4+,18-14-/t16-,17?/m1/s1.
What are the key properties of benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,5R)-3-[(E)-6-hydroxy-1-oxohex-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 118987471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).