methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate

C12H18O4 — CID 597110

IUPACmethyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CC1C2CCC(C2)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-15-10(13)6-9-7-3-4-8(5-7)11(9)12(14)16-2/h7-9,11H,3-6H2,1-2H3
InChIKeyPKYJRBZIHAQIPE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds3

About methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 597110) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID597110
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)CC1C2CCC(C2)C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-15-10(13)6-9-7-3-4-8(5-7)11(9)12(14)16-2/h7-9,11H,3-6H2,1-2H3
InChIKeyPKYJRBZIHAQIPE-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-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

Dimethyl 1,2,2-trimethyl-1,3-cyclopentanedicarboxylate
CID 348846
Methyl 2-norbornanecarboxylate
CID 261531
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Dimethyl 5-oxobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 274485
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
dimethyl (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 2770979
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Methyl 5-oxobicyclo(2.2.1)heptane-2-carboxylate
CID 13023914

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 597110) is methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)CC1C2CCC(C2)C1C(=O)OC.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PKYJRBZIHAQIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-10(13)6-9-7-3-4-8(5-7)11(9)12(14)16-2/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 597110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).