[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate

C16H23NO2 — CID 67659967

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccnc1
InChIInChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyGGOHHUHCISYDOX-VHDGCEQUSA-N
MW261.37 g/mol
LogP3.70
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate (PubChem CID 67659967) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate
PubChem CID67659967
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccnc1
InChIInChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyGGOHHUHCISYDOX-VHDGCEQUSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate (CID 67659967) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccnc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate?
The InChIKey is GGOHHUHCISYDOX-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-3-carboxylate is sourced from PubChem (CID 67659967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).