but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane

C15H18N2O4 — CID 132988374

IUPACbut-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane
SMILESO=C(O)C=CC(=O)O.c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C11H14N2.C4H4O4/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;5-3(6)1-2-4(7)8/h1-5,9,11-12H,6-8H2;1-2H,(H,5,6)(H,7,8)/t9-,11-;/m0./s1
InChIKeyGOJKSPLWGYCOMY-ROLPUNSJSA-N
MW290.32 g/mol
LogP0.95
Rot. Bonds3

About but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane

but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 132988374) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Namebut-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID132988374
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namebut-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane
SMILESO=C(O)C=CC(=O)O.c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C11H14N2.C4H4O4/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;5-3(6)1-2-4(7)8/h1-5,9,11-12H,6-8H2;1-2H,(H,5,6)(H,7,8)/t9-,11-;/m0./s1
InChIKeyGOJKSPLWGYCOMY-ROLPUNSJSA-N
XLogP0.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane 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 but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane (CID 132988374) is but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane is O=C(O)C=CC(=O)O.c1ccc(N2C[C@@H]3C[C@H]2CN3)cc1.
What is the InChIKey of but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is GOJKSPLWGYCOMY-ROLPUNSJSA-N. The full InChI is InChI=1S/C11H14N2.C4H4O4/c1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;5-3(6)1-2-4(7)8/h1-5,9,11-12H,6-8H2;1-2H,(H,5,6)(H,7,8)/t9-,11-;/m0./s1.
What are the key properties of but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane?
but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 290.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 132988374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).