[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate

C15H21NO2 — CID 10444661

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IUPAC[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
SMILESC[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyGQSGZTBDVNUIQS-DGCLKSJQSA-N
MW247.34 g/mol
LogP3.45
Rot. Bonds2

About [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate

[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate (PubChem CID 10444661) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
PubChem CID10444661
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
SMILESC[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyGQSGZTBDVNUIQS-DGCLKSJQSA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The IUPAC name of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate (CID 10444661) is [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate is C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1.
What is the InChIKey of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The InChIKey is GQSGZTBDVNUIQS-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate has a molecular weight of 247.34 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 [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate is sourced from PubChem (CID 10444661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).