3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

C11H16O4 — CID 58339464

IUPAC3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-15-11(14)9-7-4-2-6(3-5-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyVKQRTFJZYZXNED-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds2

About 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 58339464) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID58339464
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-15-11(14)9-7-4-2-6(3-5-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyVKQRTFJZYZXNED-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (CID 58339464) is 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is COC(=O)C1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VKQRTFJZYZXNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-11(14)9-7-4-2-6(3-5-7)8(9)10(12)13/h6-9H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 58339464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).