[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate

C15H23NO2 — CID 134369002

IUPAC[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC2CC(CC#N)C1C2
InChIInChI=1S/C15H23NO2/c1-15(2,3)14(17)18-9-12-7-10-6-11(4-5-16)13(12)8-10/h10-13H,4,6-9H2,1-3H3
InChIKeyFLCMHSGCTGRTPL-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.15
Rot. Bonds3

About [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate

[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate (PubChem CID 134369002) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate
PubChem CID134369002
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC2CC(CC#N)C1C2
InChIInChI=1S/C15H23NO2/c1-15(2,3)14(17)18-9-12-7-10-6-11(4-5-16)13(12)8-10/h10-13H,4,6-9H2,1-3H3
InChIKeyFLCMHSGCTGRTPL-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

(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
CID 59602458
[6-[(trifluoromethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylbutanoate
CID 162601863
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 135134245
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
2-(cyanomethyl)cyclopropane-1-carboxamide
CID 154032477
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
[(2R,6S)-6-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]methanamine
CID 59926141
tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
CID 170384776
(5-cyano-2-bicyclo[2.2.1]heptanyl)methyl 2-iodo-2-methylbutanoate
CID 129168515
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
CID 126735845
2-(6-tricyclo[3.2.1.02,4]octanyl)acetonitrile
CID 165452248

Frequently Asked Questions

What is the IUPAC name of [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate (CID 134369002) is [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CC2CC(CC#N)C1C2.
What is the InChIKey of [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FLCMHSGCTGRTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)14(17)18-9-12-7-10-6-11(4-5-16)13(12)8-10/h10-13H,4,6-9H2,1-3H3.
What are the key properties of [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate?
[6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate 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 [6-(cyanomethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).