bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate

C22H21N3O12 — CID 162254315

IUPACbis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
SMILESCc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H13NO5.C9H8N2O7/c1-9-2-4-10(5-3-9)8-18-13(17)19-14-11(15)6-7-12(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h2-5H,6-8H2,1H3;1-4H2
InChIKeyZYJYDACBFNRSQT-UHFFFAOYSA-N
MW519.42 g/mol
LogP0.98
Rot. Bonds5

About bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate (PubChem CID 162254315) has the molecular formula C22H21N3O12 and a molecular weight of 519.42 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
PubChem CID162254315
Molecular FormulaC22H21N3O12
Molecular Weight519.42 g/mol
Exact Mass519.11
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
SMILESCc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H13NO5.C9H8N2O7/c1-9-2-4-10(5-3-9)8-18-13(17)19-14-11(15)6-7-12(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h2-5H,6-8H2,1H3;1-4H2
InChIKeyZYJYDACBFNRSQT-UHFFFAOYSA-N
XLogP0.98
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate 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

(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
iodo (4-methylphenyl)methyl carbonate
CID 170151158
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(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

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate (CID 162254315) is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate is Cc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate?
The InChIKey is ZYJYDACBFNRSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5.C9H8N2O7/c1-9-2-4-10(5-3-9)8-18-13(17)19-14-11(15)6-7-12(14)16;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15/h2-5H,6-8H2,1H3;1-4H2.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate?
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate has a molecular weight of 519.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate is sourced from PubChem (CID 162254315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).