bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate

C53H68F7N3O15 — CID 162201087

IUPACbis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
SMILESC=C1CCC(=O)N1OC(=O)CC(C)(C)C.CC(C)(C)C(=O)ON1C(=O)CCC1=O.CC(C)(C)C(=O)ON1C(=O)CCC1=O.Cc1c(F)c(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1cc(F)c(F)c(OC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H12F4O2.C12H13F3O2.C11H17NO3.2C9H13NO4/c1-5-6(13)8(15)9(16)10(7(5)14)18-11(17)12(2,3)4;1-6-5-7(13)9(15)10(8(6)14)17-11(16)12(2,3)4;1-8-5-6-9(13)12(8)15-10(14)7-11(2,3)4;2*1-9(2,3)8(13)14-10-6(11)4-5-7(10)12/h1-4H3;5H,1-4H3;1,5-7H2,2-4H3;2*4-5H2,1-3H3
InChIKeyZROZZNSPFNCQNA-UHFFFAOYSA-N
MW1120.12 g/mol
LogP10.16
Rot. Bonds6

About bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate

bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 162201087) has the molecular formula C53H68F7N3O15 and a molecular weight of 1120.12 g/mol. Its IUPAC name is bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
PubChem CID162201087
Molecular FormulaC53H68F7N3O15
Molecular Weight1120.12 g/mol
Exact Mass1119.45
IUPAC Namebis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
SMILESC=C1CCC(=O)N1OC(=O)CC(C)(C)C.CC(C)(C)C(=O)ON1C(=O)CCC1=O.CC(C)(C)C(=O)ON1C(=O)CCC1=O.Cc1c(F)c(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1cc(F)c(F)c(OC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H12F4O2.C12H13F3O2.C11H17NO3.2C9H13NO4/c1-5-6(13)8(15)9(16)10(7(5)14)18-11(17)12(2,3)4;1-6-5-7(13)9(15)10(8(6)14)17-11(16)12(2,3)4;1-8-5-6-9(13)12(8)15-10(14)7-11(2,3)4;2*1-9(2,3)8(13)14-10-6(11)4-5-7(10)12/h1-4H3;5H,1-4H3;1,5-7H2,2-4H3;2*4-5H2,1-3H3
InChIKeyZROZZNSPFNCQNA-UHFFFAOYSA-N
XLogP10.16
TPSA226.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.12
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-(2,2-dimethylpropanoyl)pyrrolidine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 159060589
acetic acid;methane;(2-methylidene-5-oxopyrrolidin-1-yl) acetate;methylimino(oxo)methane;methylimino(sulfanylidene)methane;(2,3,5,6-tetrafluoro-4-methylphenyl) acetate
CID 157240645
carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
CID 159599244
(2,4,5-trifluoro-3-methylphenyl) 2,2-dimethylpropanoate
CID 155578477
1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2,5-dione;1,2,4,5-tetrafluoro-3-methyl-6-[(2-methylpropan-2-yl)oxy]benzene
CID 160774064
3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxo-1,1-bis(sulfanyl)propane-1-sulfonic acid
CID 57450732
(2-methylidene-5-oxopyrrolidin-1-yl) 3-propylsulfanylpropanoate
CID 154964233
[3-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-2-methylpropyl]-2,5-dioxopyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 146227382
(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate
CID 10867564
(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
CID 130411288
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
CID 169352986

Frequently Asked Questions

What is the IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate (CID 162201087) is bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate is C=C1CCC(=O)N1OC(=O)CC(C)(C)C.CC(C)(C)C(=O)ON1C(=O)CCC1=O.CC(C)(C)C(=O)ON1C(=O)CCC1=O.Cc1c(F)c(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1cc(F)c(F)c(OC(=O)C(C)(C)C)c1F.
What is the InChIKey of bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?
The InChIKey is ZROZZNSPFNCQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2.C12H13F3O2.C11H17NO3.2C9H13NO4/c1-5-6(13)8(15)9(16)10(7(5)14)18-11(17)12(2,3)4;1-6-5-7(13)9(15)10(8(6)14)17-11(16)12(2,3)4;1-8-5-6-9(13)12(8)15-10(14)7-11(2,3)4;2*1-9(2,3)8(13)14-10-6(11)4-5-7(10)12/h1-4H3;5H,1-4H3;1,5-7H2,2-4H3;2*4-5H2,1-3H3.
What are the key properties of bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?
bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 1120.12 g/mol, XLogP of 10.16, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate);(2-methylidene-5-oxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 162201087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).