ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate

C15H22O3 — CID 88744349

IUPACethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1=CC1CC2CCC1C2
InChIInChI=1S/C15H22O3/c1-3-15(14(16)17-4-2)13(18-15)9-12-8-10-5-6-11(12)7-10/h9-12H,3-8H2,1-2H3
InChIKeyPTQCHIARIZFQSH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds4

About ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate

ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate (PubChem CID 88744349) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate
PubChem CID88744349
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1=CC1CC2CCC1C2
InChIInChI=1S/C15H22O3/c1-3-15(14(16)17-4-2)13(18-15)9-12-8-10-5-6-11(12)7-10/h9-12H,3-8H2,1-2H3
InChIKeyPTQCHIARIZFQSH-UHFFFAOYSA-N
XLogP3.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-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

ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
ethyl 2-ethyl-3-methylidene-5-oxooxolane-2-carboxylate
CID 102240656
ethyl 2-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-dithiane-2-carboxylate
CID 11758843
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoate
CID 55232433
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
ethyl 3-(3-chloro-2-bicyclo[3.1.0]hex-2-enyl)prop-2-enoate
CID 72536532
(2R)-2-but-1-enylbicyclo[2.2.1]heptane
CID 173350379
(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
CID 6442027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate (CID 88744349) is ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate is CCOC(=O)C1(CC)OC1=CC1CC2CCC1C2.
What is the InChIKey of ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate?
The InChIKey is PTQCHIARIZFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-15(14(16)17-4-2)13(18-15)9-12-8-10-5-6-11(12)7-10/h9-12H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate?
ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bicyclo[2.2.1]heptanylmethylidene)-2-ethyloxirane-2-carboxylate is sourced from PubChem (CID 88744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).