3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione

C15H28N2O2 — CID 58331873

IUPAC3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)N1CC(C)(C)C1
InChIInChI=1S/C15H28N2O2/c1-7-8-11(16-14(2,3)4)12(18)13(19)17-9-15(5,6)10-17/h11,16H,7-10H2,1-6H3
InChIKeyBITXJOKMNMOKCO-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.98
Rot. Bonds5

About 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione

3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione (PubChem CID 58331873) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione
PubChem CID58331873
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)N1CC(C)(C)C1
InChIInChI=1S/C15H28N2O2/c1-7-8-11(16-14(2,3)4)12(18)13(19)17-9-15(5,6)10-17/h11,16H,7-10H2,1-6H3
InChIKeyBITXJOKMNMOKCO-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 58363651
(2R)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107567056
3-(tert-butylamino)-2-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 58331756
(3S)-3-(tert-butylamino)-4-cyclobutyl-N-methyl-2-oxobutanamide;3-(tert-butylamino)-4-cyclobutyl-N-methyl-2-oxobutanamide;3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide;(3S)-3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 161234197
N-(4-acetyl-5-methyl-2-oxohexyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331696
2-(tert-butylamino)-1-(3,3-dimethylpyrrolidin-1-yl)ethanone
CID 79036668
2-(tert-butylamino)-N-(2-oxooctan-3-yl)heptanamide
CID 134332061
N-(4-acetyl-5-methyl-2-oxoheptyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331795
3-(tert-butylamino)pentan-2-one
CID 123205051
3-(tert-butylamino)-4-cyclobutyl-N-ethyl-2-oxobutanamide
CID 58331760
3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide
CID 58331834
N'-tert-butyl-2-methylpentanehydrazide
CID 172682852

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione (CID 58331873) is 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione is CCCC(NC(C)(C)C)C(=O)C(=O)N1CC(C)(C)C1.
What is the InChIKey of 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione?
The InChIKey is BITXJOKMNMOKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-7-8-11(16-14(2,3)4)12(18)13(19)17-9-15(5,6)10-17/h11,16H,7-10H2,1-6H3.
What are the key properties of 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione?
3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione has a molecular weight of 268.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione is sourced from PubChem (CID 58331873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).