(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C7H9NO2 — CID 68601246

IUPAC(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=C[C@@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5?,6-/m1/s1
InChIKeyLBQDRIPGKCMORI-PRJDIBJQSA-N
MW139.15 g/mol
LogP0.92
Rot. Bonds

About (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 68601246) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID68601246
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=C[C@@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5?,6-/m1/s1
InChIKeyLBQDRIPGKCMORI-PRJDIBJQSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13050059
3-Oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17968495
1,3,3a,4,7,7a-Hexahydroisoindole-2-carboxylic acid
CID 21892742
2,3,3a,4,5,7a-Hexahydroindole-1-carboxylic acid
CID 22675190
(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312617
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312622
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43810609
(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid
CID 57306439
CID 57875311
CID 57875311
(1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68425760
(1R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68602096
2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylic acid
CID 68707049

Frequently Asked Questions

What is the IUPAC name of (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 68601246) is (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)N1CC2C=C[C@@H]1C2.
What is the InChIKey of (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LBQDRIPGKCMORI-PRJDIBJQSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7(10)8-4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2,(H,9,10)/t5?,6-/m1/s1.
What are the key properties of (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 68601246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).