[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate

C16H25NO2 — CID 126735845

IUPAC[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC(CC#N)CC1C2
InChIInChI=1S/C16H25NO2/c1-4-16(2,3)15(18)19-14-10-12-7-11(5-6-17)8-13(14)9-12/h11-14H,4-5,7-10H2,1-3H3
InChIKeyDJXYGXGBUVWOEM-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.68
Rot. Bonds4

About [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate

[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate (PubChem CID 126735845) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
PubChem CID126735845
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC(CC#N)CC1C2
InChIInChI=1S/C16H25NO2/c1-4-16(2,3)15(18)19-14-10-12-7-11(5-6-17)8-13(14)9-12/h11-14H,4-5,7-10H2,1-3H3
InChIKeyDJXYGXGBUVWOEM-UHFFFAOYSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59623490
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157172570

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate (CID 126735845) is [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC(CC#N)CC1C2.
What is the InChIKey of [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate?
The InChIKey is DJXYGXGBUVWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-16(2,3)15(18)19-14-10-12-7-11(5-6-17)8-13(14)9-12/h11-14H,4-5,7-10H2,1-3H3.
What are the key properties of [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate?
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 126735845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).