(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C14H19FO4 — CID 163426638

IUPAC(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(F)C2
InChIInChI=1S/C14H19FO4/c1-4-13(2,3)11(16)18-9-7-5-8-10(9)19-12(17)14(8,15)6-7/h7-10H,4-6H2,1-3H3
InChIKeyQZHYRPRWPMQWSA-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.01
Rot. Bonds3

About (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 163426638) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID163426638
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(F)C2
InChIInChI=1S/C14H19FO4/c1-4-13(2,3)11(16)18-9-7-5-8-10(9)19-12(17)14(8,15)6-7/h7-10H,4-6H2,1-3H3
InChIKeyQZHYRPRWPMQWSA-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
3-cyclopentylpentan-3-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 129085466
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 58051936
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 167709344
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-2-fluoro-4,4-dimethylpentanoate
CID 167232165
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123593841
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
CID 158047239
1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 158561910

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 163426638) is (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(F)C2.
What is the InChIKey of (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is QZHYRPRWPMQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4/c1-4-13(2,3)11(16)18-9-7-5-8-10(9)19-12(17)14(8,15)6-7/h7-10H,4-6H2,1-3H3.
What are the key properties of (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 270.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163426638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).