1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione

C12H21NO2 — CID 114593177

IUPAC1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(C)CC(C)C1C
InChIInChI=1S/C12H21NO2/c1-8-5-9(2)11(4)13(7-8)12(15)6-10(3)14/h8-9,11H,5-7H2,1-4H3
InChIKeyVZSSEBIGMFTIIF-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.86
Rot. Bonds2

About 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione

1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione (PubChem CID 114593177) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione
PubChem CID114593177
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC(C)CC(C)C1C
InChIInChI=1S/C12H21NO2/c1-8-5-9(2)11(4)13(7-8)12(15)6-10(3)14/h8-9,11H,5-7H2,1-4H3
InChIKeyVZSSEBIGMFTIIF-UHFFFAOYSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.86
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

2,3-Dimethyl-1-(propan-2-yl)piperidin-4-one hydrochloride
CID 9551275
Piperidine, 1-(3-oxo-2,2,4-trimethylvaleryl)-
CID 99355
Piperidin-4-one, 1-tert-butyl-2,3-dimethyl-
CID 4434865
1,2,3-Trimethylpiperidin-4-one
CID 3908829
Tert-butyl 2,5-dimethyl-4-oxopiperidine-1-carboxylate
CID 69781861
Piperidin-4-one, 1-isopropyl-2,3-dimethyl-
CID 4431477
(2S,5R)-2,5-dimethyl-1-(methylethyl)piperidin-4-one
CID 5200421
1-(3-Methylpiperidin-1-yl)butane-1,3-dione
CID 296334
1-Acetoacetyl-4-Methylpiperidine
CID 296335
2,5-Dimethyl-1-(1-methylethyl)-4-piperidinone
CID 4912873
N,N-Bis(2-ethylhexyl)-3-oxobutanamide
CID 89617651
3-Ethyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one
CID 88051321

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione (CID 114593177) is 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CC(C)CC(C)C1C.
What is the InChIKey of 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione?
The InChIKey is VZSSEBIGMFTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-5-9(2)11(4)13(7-8)12(15)6-10(3)14/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione?
1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione has a molecular weight of 211.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trimethylpiperidin-1-yl)butane-1,3-dione is sourced from PubChem (CID 114593177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).