[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate

C17H17NO9 — CID 163925057

IUPAC[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCC(C)C(=O)OCOC(=O)ON1C(=O)CC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H17NO9/c1-10(2)15(21)24-9-25-17(23)27-18-13(19)8-12(14(18)20)26-16(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyRDSSCPVCXZOWDD-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.20
Rot. Bonds6

About [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate

[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 163925057) has the molecular formula C17H17NO9 and a molecular weight of 379.32 g/mol. Its IUPAC name is [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID163925057
Molecular FormulaC17H17NO9
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCC(C)C(=O)OCOC(=O)ON1C(=O)CC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H17NO9/c1-10(2)15(21)24-9-25-17(23)27-18-13(19)8-12(14(18)20)26-16(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyRDSSCPVCXZOWDD-UHFFFAOYSA-N
XLogP1.20
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione
CID 163976148
benzenecarbonothioyloxymethyl 2-methylpropanoate
CID 139615023
(2,5-dioxopyrrolidin-3-yl)oxycarbonyloxymethyl benzoate
CID 67199404
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
CID 88940523
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[2-(4-benzoyloxy-3-oxocyclohexyl)-2-oxoethyl] benzoate
CID 71614982
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
CID 10385885

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 163925057) is [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate is CC(C)C(=O)OCOC(=O)ON1C(=O)CC(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is RDSSCPVCXZOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO9/c1-10(2)15(21)24-9-25-17(23)27-18-13(19)8-12(14(18)20)26-16(22)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate?
[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 379.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 163925057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).