ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate

C8H12O3 — CID 123179278

IUPACethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12COCC1C2
InChIInChI=1S/C8H12O3/c1-2-11-7(9)8-3-6(8)4-10-5-8/h6H,2-5H2,1H3
InChIKeyCTWAYYXBAHONED-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.59
Rot. Bonds2

About ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 123179278) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID123179278
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12COCC1C2
InChIInChI=1S/C8H12O3/c1-2-11-7(9)8-3-6(8)4-10-5-8/h6H,2-5H2,1H3
InChIKeyCTWAYYXBAHONED-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
6-[2-(3-oxabicyclo[3.1.0]hexan-1-yl)prop-2-enoyloxy]hexyl 2-(3-oxabicyclo[3.1.0]hexan-1-yl)prop-2-enoate
CID 59702403
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl (1R,4R)-2,2-difluorobicyclo[2.1.0]pentane-1-carboxylate
CID 10678846
ethyl 1-(4-methyl-1,3-dioxetan-2-yl)cyclopropane-1-carboxylate
CID 67962947
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
2-bromo-2-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 139621481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 123179278) is ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12COCC1C2.
What is the InChIKey of ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is CTWAYYXBAHONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-11-7(9)8-3-6(8)4-10-5-8/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 123179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).