[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate

C19H22N2O8 — CID 58962152

IUPAC[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)Oc1c(C)cc(COC(=O)ON2C(=O)CCC2=O)cc1C
InChIInChI=1S/C19H22N2O8/c1-4-14(22)20-9-17(25)28-18-11(2)7-13(8-12(18)3)10-27-19(26)29-21-15(23)5-6-16(21)24/h7-8H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyYWGRIGRSHIJNRO-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.45
Rot. Bonds7

About [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate

[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate (PubChem CID 58962152) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate
PubChem CID58962152
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate
SMILESCCC(=O)NCC(=O)Oc1c(C)cc(COC(=O)ON2C(=O)CCC2=O)cc1C
InChIInChI=1S/C19H22N2O8/c1-4-14(22)20-9-17(25)28-18-11(2)7-13(8-12(18)3)10-27-19(26)29-21-15(23)5-6-16(21)24/h7-8H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyYWGRIGRSHIJNRO-UHFFFAOYSA-N
XLogP1.45
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
[2,6-dimethyl-4-(methylcarbamoyloxymethyl)phenyl] 3-acetamido-3-methylbutanoate
CID 142896929
(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 165397687
[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-2-oxoethyl]azanide;ethanol;yttrium
CID 169179109
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713
(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
CID 90188812
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-ethylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 138700216
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate?
The IUPAC name of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate (CID 58962152) is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate.
What is the SMILES notation for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate?
The canonical SMILES for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate is CCC(=O)NCC(=O)Oc1c(C)cc(COC(=O)ON2C(=O)CCC2=O)cc1C.
What is the InChIKey of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate?
The InChIKey is YWGRIGRSHIJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-4-14(22)20-9-17(25)28-18-11(2)7-13(8-12(18)3)10-27-19(26)29-21-15(23)5-6-16(21)24/h7-8H,4-6,9-10H2,1-3H3,(H,20,22).
What are the key properties of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate?
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate has a molecular weight of 406.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate is sourced from PubChem (CID 58962152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).