1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one

C15H27NO — CID 58829023

IUPAC1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one
SMILESCC[C@H]1CC(CN2CCC(=O)CC2)C[C@@H](C)C1
InChIInChI=1S/C15H27NO/c1-3-13-8-12(2)9-14(10-13)11-16-6-4-15(17)5-7-16/h12-14H,3-11H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJJVMQBLFQLNWIO-WLDKUNSKSA-N
MW237.39 g/mol
LogP3.11
Rot. Bonds3

About 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one

1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one (PubChem CID 58829023) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one
PubChem CID58829023
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one
SMILESCC[C@H]1CC(CN2CCC(=O)CC2)C[C@@H](C)C1
InChIInChI=1S/C15H27NO/c1-3-13-8-12(2)9-14(10-13)11-16-6-4-15(17)5-7-16/h12-14H,3-11H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJJVMQBLFQLNWIO-WLDKUNSKSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one?
The IUPAC name of 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one (CID 58829023) is 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one.
What is the SMILES notation for 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one?
The canonical SMILES for 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one is CC[C@H]1CC(CN2CCC(=O)CC2)C[C@@H](C)C1.
What is the InChIKey of 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one?
The InChIKey is JJVMQBLFQLNWIO-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-13-8-12(2)9-14(10-13)11-16-6-4-15(17)5-7-16/h12-14H,3-11H2,1-2H3/t12-,13+,14?/m0/s1.
What are the key properties of 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one?
1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one has a molecular weight of 237.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,5S)-3-ethyl-5-methylcyclohexyl]methyl]piperidin-4-one is sourced from PubChem (CID 58829023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).