butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate

C13H18O4 — CID 58031154

IUPACbutan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate
SMILESCCC(C)OC(=O)C1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C13H18O4/c1-3-7(2)16-11(14)9-5-13-4-8(9)10(6-13)12(15)17-13/h7-10H,3-6H2,1-2H3
InChIKeyHZRQSPSZIMJKEJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.67
Rot. Bonds3

About butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate

butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate (PubChem CID 58031154) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate
PubChem CID58031154
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebutan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate
SMILESCCC(C)OC(=O)C1CC23CC(C(=O)O2)C1C3
InChIInChI=1S/C13H18O4/c1-3-7(2)16-11(14)9-5-13-4-8(9)10(6-13)12(15)17-13/h7-10H,3-6H2,1-2H3
InChIKeyHZRQSPSZIMJKEJ-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
CID 134267080
butan-2-yl 4-(methylamino)oxolane-3-carboxylate
CID 66267071
6-(2-methylbut-3-enyl)-2-oxatricyclo[3.2.1.11,4]nonan-3-one
CID 163661205
butan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
CID 77223335
butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate
CID 565343
butan-2-yl oxolane-2-carboxylate
CID 134916565
(2S,3S)-3-butan-2-yloxycarbonyloxirane-2-carboxylic acid
CID 121267087
butan-2-yl (1R,2R,5R)-5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719316
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
dibutan-2-yl 4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]cyclohexane-1,2-dicarboxylate
CID 89216032
[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate
CID 122394764

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate?
The IUPAC name of butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate (CID 58031154) is butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate.
What is the SMILES notation for butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate?
The canonical SMILES for butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate is CCC(C)OC(=O)C1CC23CC(C(=O)O2)C1C3.
What is the InChIKey of butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate?
The InChIKey is HZRQSPSZIMJKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-7(2)16-11(14)9-5-13-4-8(9)10(6-13)12(15)17-13/h7-10H,3-6H2,1-2H3.
What are the key properties of butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate?
butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carboxylate is sourced from PubChem (CID 58031154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).