(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate

C15H23NO2 — CID 71002119

IUPAC(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1CC2CC1CC2C#N
InChIInChI=1S/C15H23NO2/c1-9(2)15(3,4)14(17)18-13-7-10-5-11(13)6-12(10)8-16/h9-13H,5-7H2,1-4H3
InChIKeyGSLRWOOBFCTCBW-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.15
Rot. Bonds3

About (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate

(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate (PubChem CID 71002119) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate
PubChem CID71002119
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate
SMILESCC(C)C(C)(C)C(=O)OC1CC2CC1CC2C#N
InChIInChI=1S/C15H23NO2/c1-9(2)15(3,4)14(17)18-13-7-10-5-11(13)6-12(10)8-16/h9-13H,5-7H2,1-4H3
InChIKeyGSLRWOOBFCTCBW-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
CID 129168515
1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;tris((5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);bis(2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate);(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 158563796
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-ethyl-3,3,5-trimethylcyclohexyl) 2,2-dimethylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 157460574
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 58252791
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
CID 126735845
tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate
CID 126486634
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
CID 123443798
tert-butyl (4-propan-2-yloxycarbonyloxycyclohexyl) carbonate
CID 23066882
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate?
The IUPAC name of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate (CID 71002119) is (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate.
What is the SMILES notation for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate?
The canonical SMILES for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate is CC(C)C(C)(C)C(=O)OC1CC2CC1CC2C#N.
What is the InChIKey of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate?
The InChIKey is GSLRWOOBFCTCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-9(2)15(3,4)14(17)18-13-7-10-5-11(13)6-12(10)8-16/h9-13H,5-7H2,1-4H3.
What are the key properties of (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate?
(5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-bicyclo[2.2.1]heptanyl) 2,2,3-trimethylbutanoate is sourced from PubChem (CID 71002119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).