[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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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).