amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H15NO3 — CID 71290325

IUPACamino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(=O)C1C2C=CC(CC2)C1C(=O)ON
InChIInChI=1S/C11H15NO3/c1-6(13)9-7-2-4-8(5-3-7)10(9)11(14)15-12/h2,4,7-10H,3,5,12H2,1H3
InChIKeyWLVKYRBQYRGQJU-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.82
Rot. Bonds2

About amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate

amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 71290325) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameamino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID71290325
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameamino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(=O)C1C2C=CC(CC2)C1C(=O)ON
InChIInChI=1S/C11H15NO3/c1-6(13)9-7-2-4-8(5-3-7)10(9)11(14)15-12/h2,4,7-10H,3,5,12H2,1H3
InChIKeyWLVKYRBQYRGQJU-UHFFFAOYSA-N
XLogP0.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze amino 3-acetylbicyclo[2.2.2]oct-5-ene-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

Related Compounds

amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
bis(5-methylhex-5-enyl) bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777455
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
1-(3-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 147588921
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
1-[(1S,2R,3S,4R)-3-methoxy-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101012303
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate
CID 41097782

Frequently Asked Questions

What is the IUPAC name of amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 71290325) is amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate is CC(=O)C1C2C=CC(CC2)C1C(=O)ON.
What is the InChIKey of amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is WLVKYRBQYRGQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6(13)9-7-2-4-8(5-3-7)10(9)11(14)15-12/h2,4,7-10H,3,5,12H2,1H3.
What are the key properties of amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 71290325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).