(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate

C17H23NO2 — CID 55542596

IUPAC(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)OC2CC3CC(C2C)C3(C)C)n1
InChIInChI=1S/C17H23NO2/c1-10-6-5-7-14(18-10)16(19)20-15-9-12-8-13(11(15)2)17(12,3)4/h5-7,11-13,15H,8-9H2,1-4H3
InChIKeyGBVVXIBPNOBBRU-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.62
Rot. Bonds2

About (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate (PubChem CID 55542596) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
PubChem CID55542596
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate
SMILESCc1cccc(C(=O)OC2CC3CC(C2C)C3(C)C)n1
InChIInChI=1S/C17H23NO2/c1-10-6-5-7-14(18-10)16(19)20-15-9-12-8-13(11(15)2)17(12,3)4/h5-7,11-13,15H,8-9H2,1-4H3
InChIKeyGBVVXIBPNOBBRU-UHFFFAOYSA-N
XLogP3.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate?
The IUPAC name of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate (CID 55542596) is (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate.
What is the SMILES notation for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate?
The canonical SMILES for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate is Cc1cccc(C(=O)OC2CC3CC(C2C)C3(C)C)n1.
What is the InChIKey of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate?
The InChIKey is GBVVXIBPNOBBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-10-6-5-7-14(18-10)16(19)20-15-9-12-8-13(11(15)2)17(12,3)4/h5-7,11-13,15H,8-9H2,1-4H3.
What are the key properties of (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate?
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 55542596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).