ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate

C12H20O3 — CID 59379789

IUPACethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(OC)(CC1)CC2
InChIInChI=1S/C12H20O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h3-9H2,1-2H3
InChIKeyLHLGEGYXPZBGTG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds3

About ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate

ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59379789) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
PubChem CID59379789
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(OC)(CC1)CC2
InChIInChI=1S/C12H20O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h3-9H2,1-2H3
InChIKeyLHLGEGYXPZBGTG-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl (1S,5R)-5-aminobicyclo[3.2.1]octane-1-carboxylate
CID 124637713
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 130429896
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 59613746
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363
ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
CID 15207484
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate (CID 59379789) is ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(OC)(CC1)CC2.
What is the InChIKey of ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is LHLGEGYXPZBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-10(13)11-4-7-12(14-2,8-5-11)9-6-11/h3-9H2,1-2H3.
What are the key properties of ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate?
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).