methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H17NO5 — CID 88887496

IUPACmethyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C18H17NO5/c1-23-18(22)16-17(24-15-10-14(21)19(15)16)13(11-20)9-5-8-12-6-3-2-4-7-12/h2-8,11,15-16H,9-10H2,1H3/b8-5+,17-13+/t15-,16?/m1/s1
InChIKeyCRIIDFPLOBDCDK-IESOIDBDSA-N
MW327.34 g/mol
LogP1.67
Rot. Bonds5

About methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88887496) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88887496
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12
InChIInChI=1S/C18H17NO5/c1-23-18(22)16-17(24-15-10-14(21)19(15)16)13(11-20)9-5-8-12-6-3-2-4-7-12/h2-8,11,15-16H,9-10H2,1H3/b8-5+,17-13+/t15-,16?/m1/s1
InChIKeyCRIIDFPLOBDCDK-IESOIDBDSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.67
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 methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-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 methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88887496) is methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12.
What is the InChIKey of methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CRIIDFPLOBDCDK-IESOIDBDSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-18(22)16-17(24-15-10-14(21)19(15)16)13(11-20)9-5-8-12-6-3-2-4-7-12/h2-8,11,15-16H,9-10H2,1H3/b8-5+,17-13+/t15-,16?/m1/s1.
What are the key properties of methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5R)-7-oxo-3-[(E)-1-oxo-5-phenylpent-4-en-2-ylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88887496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).