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

C16H21NO2 — CID 13140543

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cccnc1)C2
InChIInChI=1S/C16H21NO2/c1-15(2)12-6-7-16(15,3)13(9-12)19-14(18)11-5-4-8-17-10-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3
InChIKeyDTFIJWHXPYDRKN-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.45
Rot. Bonds2

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate (PubChem CID 13140543) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
PubChem CID13140543
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1cccnc1)C2
InChIInChI=1S/C16H21NO2/c1-15(2)12-6-7-16(15,3)13(9-12)19-14(18)11-5-4-8-17-10-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3
InChIKeyDTFIJWHXPYDRKN-UHFFFAOYSA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate (CID 13140543) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)c1cccnc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate?
The InChIKey is DTFIJWHXPYDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2)12-6-7-16(15,3)13(9-12)19-14(18)11-5-4-8-17-10-11/h4-5,8,10,12-13H,6-7,9H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate is sourced from PubChem (CID 13140543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).