(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate

C17H23NO3 — CID 112725164

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H23NO3/c1-16(2)11-7-8-17(16,3)13(10-11)21-15(19)12-6-5-9-18-14(12)20-4/h5-6,9,11,13H,7-8,10H2,1-4H3
InChIKeyXXKBWHBJTVCROC-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.46
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate (PubChem CID 112725164) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
PubChem CID112725164
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
SMILESCOc1ncccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C17H23NO3/c1-16(2)11-7-8-17(16,3)13(10-11)21-15(19)12-6-5-9-18-14(12)20-4/h5-6,9,11,13H,7-8,10H2,1-4H3
InChIKeyXXKBWHBJTVCROC-UHFFFAOYSA-N
XLogP3.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate (CID 112725164) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate is COc1ncccc1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate?
The InChIKey is XXKBWHBJTVCROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2)11-7-8-17(16,3)13(10-11)21-15(19)12-6-5-9-18-14(12)20-4/h5-6,9,11,13H,7-8,10H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 112725164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).