methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate

C11H15NO3 — CID 64590688

IUPACmethyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-15-10(13)3-2-6-12-9-5-4-8(7-9)11(12)14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMUUKKFRDEIPMER-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.73
Rot. Bonds4

About methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate

methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate (PubChem CID 64590688) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
PubChem CID64590688
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-15-10(13)3-2-6-12-9-5-4-8(7-9)11(12)14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyMUUKKFRDEIPMER-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate 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

2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139517036
methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
CID 79629772
ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 64592796
2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 130577280
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14282866
methyl 4-(4-methyl-2-oxo-1-pyridinyl)butanoate
CID 62960871
methyl 4-(4-methyl-2,3-dioxopyrazin-1-yl)butanoate
CID 62929432
methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
CID 83205727
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate?
The IUPAC name of methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate (CID 64590688) is methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate.
What is the SMILES notation for methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate?
The canonical SMILES for methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate is COC(=O)CCCN1C(=O)C2C=CC1C2.
What is the InChIKey of methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate?
The InChIKey is MUUKKFRDEIPMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-15-10(13)3-2-6-12-9-5-4-8(7-9)11(12)14/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate?
methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate has a molecular weight of 209.24 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate is sourced from PubChem (CID 64590688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).