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

C13H25NO — CID 26832725

IUPAC(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
SMILESCCC[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C13H25NO/c1-5-6-12(4)13(15)14-8-10(2)7-11(3)9-14/h10-12H,5-9H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeySXNGFYCOKWTRKW-UTUOFQBUSA-N
MW211.35 g/mol
LogP2.93
Rot. Bonds3

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

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one (PubChem CID 26832725) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
PubChem CID26832725
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
SMILESCCC[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C13H25NO/c1-5-6-12(4)13(15)14-8-10(2)7-11(3)9-14/h10-12H,5-9H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeySXNGFYCOKWTRKW-UTUOFQBUSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-1-(3,5-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 80542198
(2R)-2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 93252644
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
1-(3,5-dimethylpiperidin-1-yl)-2-[ethyl(methyl)amino]propan-1-one
CID 60516885
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
1,2-bis(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 134062663
1-(3,5-dimethylpiperidin-1-yl)-2,2-difluoroethanone
CID 103600565
2-[butyl(ethyl)amino]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 112799921
3-ethyl-1-(2-methylpentanoyl)piperidin-4-one
CID 114508100
1-[4-(cyclobutylamino)piperidin-1-yl]-2-methylpentan-1-one
CID 165457617
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one?
The IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one (CID 26832725) is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one is CCC[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one?
The InChIKey is SXNGFYCOKWTRKW-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-6-12(4)13(15)14-8-10(2)7-11(3)9-14/h10-12H,5-9H2,1-4H3/t10-,11-,12+/m1/s1.
What are the key properties of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one?
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 26832725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).