ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C10H14O3 — CID 3035278

IUPACethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCOC(=O)C1CC2CC1C1OC21
InChIInChI=1S/C10H14O3/c1-2-12-10(11)7-4-5-3-6(7)9-8(5)13-9/h5-9H,2-4H2,1H3
InChIKeyDKVJAOMZYNDXCB-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.97
Rot. Bonds2

About ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 3035278) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID3035278
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCOC(=O)C1CC2CC1C1OC21
InChIInChI=1S/C10H14O3/c1-2-12-10(11)7-4-5-3-6(7)9-8(5)13-9/h5-9H,2-4H2,1H3
InChIKeyDKVJAOMZYNDXCB-UHFFFAOYSA-N
XLogP0.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,2R,4S,5R,6S,7R)-3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679335
Ethanone, 1-(3-oxatricyclo[3.2.1.02,4]oct-6-yl)-, (1alpha,2beta,4beta,5alpha,6beta)-(9CI)
CID 13876338
Bis(2-methyl-2-propenyl) 3-oxatricyclo(3.2.1.0(2,4))octane-6,7-dicarboxylate
CID 230029
Tert-butyl 6-(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 20826544
Lurasidone Impurity 108
CID 152983654
1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 167297225
Butyl 3-oxatricyclo[3.2.1.0~2,4~]octane-6-carboxylate
CID 263192
Hexahydro-2,6-methanooxireno[f][2]benzofuran-3,5-dione
CID 271773
Dimethyl 3-oxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 297150
Hexahydro-2,6-methanooxireno[2,3-f]isobenzofuran-3(1ah)-one
CID 13984373
Methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 14169161
5-Methoxycarbonylnorborn-2-yl formate
CID 102096683

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 3035278) is ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCOC(=O)C1CC2CC1C1OC21.
What is the InChIKey of ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is DKVJAOMZYNDXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-12-10(11)7-4-5-3-6(7)9-8(5)13-9/h5-9H,2-4H2,1H3.
What are the key properties of ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 3035278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).