trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one

C13H17NO — CID 124511943

IUPACtrans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H](Cc2cccnc2)C1
InChIInChI=1S/C13H17NO/c1-10-4-5-13(15)12(7-10)8-11-3-2-6-14-9-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyXHGVXYJZMBMEPR-ZYHUDNBSSA-N
MW203.29 g/mol
LogP2.63
Rot. Bonds2

About trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one

trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one (PubChem CID 124511943) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one
PubChem CID124511943
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Nametrans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one
SMILESC[C@@H]1CCC(=O)[C@@H](Cc2cccnc2)C1
InChIInChI=1S/C13H17NO/c1-10-4-5-13(15)12(7-10)8-11-3-2-6-14-9-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyXHGVXYJZMBMEPR-ZYHUDNBSSA-N
XLogP2.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
CID 79416685
cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
CID 124511940
2-(2-pyridin-3-ylethyl)cyclopentan-1-one
CID 79429572
N-[[4-methyl-2-(pyridin-3-ylmethyl)cyclohexyl]methyl]propan-1-amine
CID 104737396
2-[[benzyl(propan-2-yl)amino]methyl]-4-methylcyclohexan-1-one
CID 62613344
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
4-[methyl(2-pyridin-3-ylethyl)amino]cyclohexan-1-one
CID 79119944
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methylcyclohexan-1-one
CID 62612853
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
3-[(4-methylcyclohexyl)oxymethyl]pyridine
CID 142207375

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one (CID 124511943) is trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one is C[C@@H]1CCC(=O)[C@@H](Cc2cccnc2)C1.
What is the InChIKey of trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one?
The InChIKey is XHGVXYJZMBMEPR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-4-5-13(15)12(7-10)8-11-3-2-6-14-9-11/h2-3,6,9-10,12H,4-5,7-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one?
trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one has a molecular weight of 203.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-methyl-2-(pyridin-3-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 124511943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).