1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone

C15H21NO2 — CID 670243

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRPIULTSCBJBBEP-STQMWFEESA-N
MW247.34 g/mol
LogP2.57
Rot. Bonds3

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone (PubChem CID 670243) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
PubChem CID670243
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRPIULTSCBJBBEP-STQMWFEESA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 7839656
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
N-[3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 2495335
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(6-methyl-3-pyridinyl)oxy]ethanone
CID 95353267
1-(3,5-dimethylpiperidin-1-yl)-2-pyridin-2-yloxyethanone
CID 112788689
methyl N-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]carbamate
CID 47059933
1-(3-ethylsulfonylazetidin-1-yl)-2-phenoxyethanone
CID 121164260

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone (CID 670243) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone is C[C@H]1C[C@H](C)CN(C(=O)COc2ccccc2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone?
The InChIKey is RPIULTSCBJBBEP-STQMWFEESA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-8-13(2)10-16(9-12)15(17)11-18-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone has a molecular weight of 247.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).