1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one

C12H23NO — CID 118357209

IUPAC1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H](C)CC[C@@H]1C
InChIInChI=1S/C12H23NO/c1-9(2)7-12(14)13-8-10(3)5-6-11(13)4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyOZFQMPRMOHKIAR-MNOVXSKESA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds2

About 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one

1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 118357209) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
PubChem CID118357209
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H](C)CC[C@@H]1C
InChIInChI=1S/C12H23NO/c1-9(2)7-12(14)13-8-10(3)5-6-11(13)4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyOZFQMPRMOHKIAR-MNOVXSKESA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dimethylpiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112605480
1-(2,5-dimethylpiperidin-1-yl)ethanone;ethane
CID 156753838
4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81070060
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
CID 81211802
2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid
CID 163839311
2-amino-1-(2,5-dimethylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119328145
1-(2,6-dimethylazepan-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119792024
2-(azetidin-3-yl)-1-(2,5-dimethylpiperidin-1-yl)propan-1-one
CID 116678246
N-cyclobutyl-2,5-dimethylpiperidine-1-carboxamide
CID 115664848
1-(2,6-dimethylazepan-1-yl)-2-(1-hydroxycyclopentyl)ethanone
CID 111540286
3-amino-1-(2,6-dimethylazepan-1-yl)-3-phenylpropan-1-one
CID 119951712
2-amino-1-(2,5-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77077441

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one (CID 118357209) is 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@H](C)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is OZFQMPRMOHKIAR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)7-12(14)13-8-10(3)5-6-11(13)4/h9-11H,5-8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 118357209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).