methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H21NO3 — CID 12873886

IUPACmethyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)OC
InChIInChI=1S/C14H21NO3/c1-4-15(5-2)13(16)11-9-6-7-10(8-9)12(11)14(17)18-3/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyJOKXQYLXSDORGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12873886) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12873886
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)OC
InChIInChI=1S/C14H21NO3/c1-4-15(5-2)13(16)11-9-6-7-10(8-9)12(11)14(17)18-3/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyJOKXQYLXSDORGB-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12873886) is methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCN(CC)C(=O)C1C2C=CC(C2)C1C(=O)OC.
What is the InChIKey of methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JOKXQYLXSDORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15(5-2)13(16)11-9-6-7-10(8-9)12(11)14(17)18-3/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12873886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).