(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate

C17H31NO2 — CID 63541867

IUPAC(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
SMILESCC1CC(OC(=O)CCC2CCCCN2)CC(C)(C)C1
InChIInChI=1S/C17H31NO2/c1-13-10-15(12-17(2,3)11-13)20-16(19)8-7-14-6-4-5-9-18-14/h13-15,18H,4-12H2,1-3H3
InChIKeyHOTWGDHXWMLVOY-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.67
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate

(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate (PubChem CID 63541867) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
PubChem CID63541867
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
SMILESCC1CC(OC(=O)CCC2CCCCN2)CC(C)(C)C1
InChIInChI=1S/C17H31NO2/c1-13-10-15(12-17(2,3)11-13)20-16(19)8-7-14-6-4-5-9-18-14/h13-15,18H,4-12H2,1-3H3
InChIKeyHOTWGDHXWMLVOY-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl 3-piperidin-2-ylpropanoate
CID 62215567
(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate
CID 64563078
(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 78923050
oxan-4-yl 3-piperidin-2-ylpropanoate
CID 62217058
1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one
CID 116563596
(3,3,5-trimethylcyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64815702
(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61303673
1-methoxy-4-piperidin-2-ylbutan-2-one
CID 116563611
3-(azepan-2-yl)propanoic acid
CID 69475849
(3,3,5-trimethylcyclohexyl) 4-methylpiperidine-4-carboxylate
CID 63123585
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 23623629
N-methyl-3-[(2S)-piperidin-2-yl]propanamide
CID 94374343

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate (CID 63541867) is (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate is CC1CC(OC(=O)CCC2CCCCN2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate?
The InChIKey is HOTWGDHXWMLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13-10-15(12-17(2,3)11-13)20-16(19)8-7-14-6-4-5-9-18-14/h13-15,18H,4-12H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate?
(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate has a molecular weight of 281.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate is sourced from PubChem (CID 63541867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).