4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate

C17H19NO6 — CID 167685003

IUPAC4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H19NO6/c1-17(2,16(22)24-18-13(19)8-9-14(18)20)10-15(21)23-11-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyICVYTJRSGNOOHK-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.75
Rot. Bonds6

About 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate

4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate (PubChem CID 167685003) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
PubChem CID167685003
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H19NO6/c1-17(2,16(22)24-18-13(19)8-9-14(18)20)10-15(21)23-11-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyICVYTJRSGNOOHK-UHFFFAOYSA-N
XLogP1.75
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3,3-dimethyl-4-phenylmethoxybutanoate
CID 122360016
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
CID 167194469
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxy-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoate
CID 166844335
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate (CID 167685003) is 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate is CC(C)(CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate?
The InChIKey is ICVYTJRSGNOOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-17(2,16(22)24-18-13(19)8-9-14(18)20)10-15(21)23-11-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate?
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate has a molecular weight of 333.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylbutanedioate is sourced from PubChem (CID 167685003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).