[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate

C20H25NO8 — CID 90124555

IUPAC[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
SMILESCCCOCCC(C)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H25NO8/c1-3-11-26-12-10-14(2)19(24)28-16-6-4-15(5-7-16)13-27-20(25)29-21-17(22)8-9-18(21)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyUWZNJTHPGBWUFW-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.76
Rot. Bonds10

About [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate

[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate (PubChem CID 90124555) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
PubChem CID90124555
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
SMILESCCCOCCC(C)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H25NO8/c1-3-11-26-12-10-14(2)19(24)28-16-6-4-15(5-7-16)13-27-20(25)29-21-17(22)8-9-18(21)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyUWZNJTHPGBWUFW-UHFFFAOYSA-N
XLogP2.76
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
CID 90188812
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
CID 160510230
[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 5-(3-methoxy-3-methylpentoxy)-2,5-dimethylhexanoate
CID 91499395
(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
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(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]phenyl] 2-methyl-4-propoxybutanoate?
The IUPAC name of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate (CID 90124555) is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate.
What is the SMILES notation for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate?
The canonical SMILES for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate is CCCOCCC(C)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate?
The InChIKey is UWZNJTHPGBWUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8/c1-3-11-26-12-10-14(2)19(24)28-16-6-4-15(5-7-16)13-27-20(25)29-21-17(22)8-9-18(21)23/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate?
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate has a molecular weight of 407.42 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate is sourced from PubChem (CID 90124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).