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

C15H23NO3 — CID 67947071

IUPAC[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
SMILESC[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1.O
InChIInChI=1S/C15H21NO2.H2O/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;1H2/t11-,13-;/m1./s1
InChIKeyGWIBSEAPOADUTM-LOCPCMAASA-N
MW265.35 g/mol
LogP2.63
Rot. Bonds2

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

[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate (PubChem CID 67947071) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate.

Molecular Properties

Compound Name[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
PubChem CID67947071
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
SMILESC[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1.O
InChIInChI=1S/C15H21NO2.H2O/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;1H2/t11-,13-;/m1./s1
InChIKeyGWIBSEAPOADUTM-LOCPCMAASA-N
XLogP2.63
TPSA70.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.63
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;hydrate?
The IUPAC name of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate (CID 67947071) is [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate.
What is the SMILES notation for [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate?
The canonical SMILES for [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate is C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1.O.
What is the InChIKey of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate?
The InChIKey is GWIBSEAPOADUTM-LOCPCMAASA-N. The full InChI is InChI=1S/C15H21NO2.H2O/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;1H2/t11-,13-;/m1./s1.
What are the key properties of [(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate?
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate has a molecular weight of 265.35 g/mol, XLogP of 2.63, 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;hydrate is sourced from PubChem (CID 67947071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).