(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate

C17H25NO2 — CID 586831

IUPAC(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
SMILESCC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3
InChIKeyOCFLFQDQCLZABG-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.35
Rot. Bonds3

About (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate

(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate (PubChem CID 586831) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate.

Molecular Properties

Compound Name(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
PubChem CID586831
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
SMILESCC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3
InChIKeyOCFLFQDQCLZABG-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
CID 6545649
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452
(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939221

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The IUPAC name of (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate (CID 586831) is (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate.
What is the SMILES notation for (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The canonical SMILES for (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate is CC1CN(C(C)C)C(C)CC1OC(=O)c1ccccc1.
What is the InChIKey of (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate?
The InChIKey is OCFLFQDQCLZABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3.
What are the key properties of (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate?
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate is sourced from PubChem (CID 586831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).