[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)

C78H115F6N7O28 — CID 158394278

IUPAC[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)
SMILESCCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(C)=O
InChIInChI=1S/C13H21NO4.C12H19NO4.2C11H14F3NO4.C11H17NO4.2C10H15NO4/c1-6-13(4,5)12(17)14-9(15)7-10(14)18-11(16)8(2)3;1-5-8(4)11(15)13-9(14)6-10(13)17-12(16)7(2)3;2*1-4-10(3,11(12,13)14)9(18)15-7(17)5-8(15)19-6(2)16;1-5-11(3,4)10(15)12-8(14)6-9(12)16-7(2)13;2*1-4-6(2)10(14)11-8(13)5-9(11)15-7(3)12/h8,10H,6-7H2,1-5H3;7-8,10H,5-6H2,1-4H3;2*8H,4-5H2,1-3H3;9H,5-6H2,1-4H3;2*6,9H,4-5H2,1-3H3
InChIKeyGXIVJQCPZRQEFO-UHFFFAOYSA-N
MW1712.79 g/mol
LogP8.68
Rot. Bonds23

About [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)

[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) (PubChem CID 158394278) has the molecular formula C78H115F6N7O28 and a molecular weight of 1712.79 g/mol. Its IUPAC name is [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate).

Molecular Properties

Compound Name[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)
PubChem CID158394278
Molecular FormulaC78H115F6N7O28
Molecular Weight1712.79 g/mol
Exact Mass1711.77
IUPAC Name[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)
SMILESCCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(C)=O
InChIInChI=1S/C13H21NO4.C12H19NO4.2C11H14F3NO4.C11H17NO4.2C10H15NO4/c1-6-13(4,5)12(17)14-9(15)7-10(14)18-11(16)8(2)3;1-5-8(4)11(15)13-9(14)6-10(13)17-12(16)7(2)3;2*1-4-10(3,11(12,13)14)9(18)15-7(17)5-8(15)19-6(2)16;1-5-11(3,4)10(15)12-8(14)6-9(12)16-7(2)13;2*1-4-6(2)10(14)11-8(13)5-9(11)15-7(3)12/h8,10H,6-7H2,1-5H3;7-8,10H,5-6H2,1-4H3;2*8H,4-5H2,1-3H3;9H,5-6H2,1-4H3;2*6,9H,4-5H2,1-3H3
InChIKeyGXIVJQCPZRQEFO-UHFFFAOYSA-N
XLogP8.68
TPSA445.76 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.79
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) with MolForge

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Related Compounds

[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 67963938
[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] butanoate
CID 67963920
[4-(2-acetyloxy-4-oxoazetidine-1-carbonyl)cyclohexyl] 2,2-dimethylbutanoate;[3-(2-acetyloxy-4-oxoazetidine-1-carbonyl)cyclopentyl] 2,2-dimethylbutanoate;[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;[1-(bicyclo[2.2.1]heptane-2-carbonyl)-4-oxoazetidin-2-yl] acetate;1-(2,2-dimethylbutanoyl)-4,4-dimethylazetidin-2-one;1-(2,2-dimethylbutanoyl)-3,3,4,4-tetramethylazetidin-2-one;4,4-dimethyl-1-(2-methylbutanoyl)azetidin-2-one;methyl 2,2-dimethylbutanoate;3,3,4,4-tetramethyl-1-(2-methylbutanoyl)azetidin-2-one
CID 157093418
[1-(2-acetyloxy-4-oxoazetidin-1-yl)-1-oxopropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 67963852
[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)-4-oxoazetidin-2-yl] propanoate
CID 90221757
[2-oxo-2-(2-oxo-4-propanoyloxyazetidin-1-yl)ethyl] 2,2-dimethylbutanoate
CID 67963943
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
1-(2,2-dimethylbutanoyl)pyrrolidine-2,5-dione
CID 118119759
1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 159660553
1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 123571644
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 70435747

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)?
The IUPAC name of [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) (CID 158394278) is [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate).
What is the SMILES notation for [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)?
The canonical SMILES for [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) is CCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C(=O)N1C(=O)CC1OC(C)=O)C(F)(F)F.CCC(C)(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(=O)C(C)C.CCC(C)C(=O)N1C(=O)CC1OC(C)=O.CCC(C)C(=O)N1C(=O)CC1OC(C)=O.
What is the InChIKey of [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)?
The InChIKey is GXIVJQCPZRQEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C12H19NO4.2C11H14F3NO4.C11H17NO4.2C10H15NO4/c1-6-13(4,5)12(17)14-9(15)7-10(14)18-11(16)8(2)3;1-5-8(4)11(15)13-9(14)6-10(13)17-12(16)7(2)3;2*1-4-10(3,11(12,13)14)9(18)15-7(17)5-8(15)19-6(2)16;1-5-11(3,4)10(15)12-8(14)6-9(12)16-7(2)13;2*1-4-6(2)10(14)11-8(13)5-9(11)15-7(3)12/h8,10H,6-7H2,1-5H3;7-8,10H,5-6H2,1-4H3;2*8H,4-5H2,1-3H3;9H,5-6H2,1-4H3;2*6,9H,4-5H2,1-3H3.
What are the key properties of [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate)?
[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) has a molecular weight of 1712.79 g/mol, XLogP of 8.68, 23 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] acetate;[1-(2,2-dimethylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] acetate);[1-(2-methylbutanoyl)-4-oxoazetidin-2-yl] 2-methylpropanoate;bis([1-[2-methyl-2-(trifluoromethyl)butanoyl]-4-oxoazetidin-2-yl] acetate) is sourced from PubChem (CID 158394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).