1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione

C11H19NO2 — CID 26026135

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C11H19NO2/c1-8-4-9(2)7-12(6-8)11(14)5-10(3)13/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyHKSYMUJLTWSBLT-DTORHVGOSA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds2

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione (PubChem CID 26026135) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
PubChem CID26026135
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C11H19NO2/c1-8-4-9(2)7-12(6-8)11(14)5-10(3)13/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyHKSYMUJLTWSBLT-DTORHVGOSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 24697792
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60847225
1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119671954
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione
CID 115559837
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione
CID 114593177
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N'-propanoylbutanehydrazide
CID 51362146
1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
CID 164644918
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(3R)-1-hydroxy-4-methylpentan-3-yl]amino]ethanone
CID 99855126

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione (CID 26026135) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione?
The InChIKey is HKSYMUJLTWSBLT-DTORHVGOSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8-4-9(2)7-12(6-8)11(14)5-10(3)13/h8-9H,4-7H2,1-3H3/t8-,9+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione has a molecular weight of 197.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 26026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).