1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate

C17H17NO9 — CID 90379430

IUPAC1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H17NO9/c19-13-6-7-14(20)18(13)27-17(23)26-11-25-16(22)9-8-15(21)24-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyPGTQZTNKWGYFRR-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.23
Rot. Bonds8

About 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate

1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate (PubChem CID 90379430) has the molecular formula C17H17NO9 and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
PubChem CID90379430
Molecular FormulaC17H17NO9
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccccc1)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H17NO9/c19-13-6-7-14(20)18(13)27-17(23)26-11-25-16(22)9-8-15(21)24-10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyPGTQZTNKWGYFRR-UHFFFAOYSA-N
XLogP1.23
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.23
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'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
CID 167685003
1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
CID 167194469
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
dibenzyl 4-oxoheptanedioate
CID 14639376
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate (CID 90379430) is 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate is O=C(CCC(=O)OCc1ccccc1)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate?
The InChIKey is PGTQZTNKWGYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO9/c19-13-6-7-14(20)18(13)27-17(23)26-11-25-16(22)9-8-15(21)24-10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate?
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate has a molecular weight of 379.32 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate is sourced from PubChem (CID 90379430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).