2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid

C13H14N2O8 — CID 118208289

IUPAC2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)C(N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C13H14N2O8/c1-13(11(20)21,12(22)23)10(14-6(16)2-3-7(14)17)15-8(18)4-5-9(15)19/h10H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyIUKHQPSJCOCSCT-UHFFFAOYSA-N
MW326.26 g/mol
LogP-1.21
Rot. Bonds5

About 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid

2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid (PubChem CID 118208289) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid
PubChem CID118208289
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)C(N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C13H14N2O8/c1-13(11(20)21,12(22)23)10(14-6(16)2-3-7(14)17)15-8(18)4-5-9(15)19/h10H,2-5H2,1H3,(H,20,21)(H,22,23)
InChIKeyIUKHQPSJCOCSCT-UHFFFAOYSA-N
XLogP-1.21
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225
2-(2,5-dioxopyrrolidin-1-yl)propanedioic acid
CID 15236441
2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxyacetic acid
CID 14112493
3-(2,5-dioxopyrrolidin-1-yl)-3-methylselanylpropanoic acid
CID 88746049
tert-butyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoate
CID 66720483
1-(2-hydroxy-2-methylpentan-3-yl)pyrrolidine-2,5-dione
CID 127013554
2-(2,5-dioxopyrrolidin-1-yl)butaneselenoic Se-acid
CID 173433095
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxy-3-methylbutanoic acid
CID 68872247
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016
2-(2,7-dioxoazepan-1-yl)propanoic acid
CID 43446708
2-(2,5-dioxopyrrolidin-1-yl)-3-(methylamino)propanoic acid
CID 142287139

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid (CID 118208289) is 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)C(N1C(=O)CCC1=O)N1C(=O)CCC1=O.
What is the InChIKey of 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid?
The InChIKey is IUKHQPSJCOCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O8/c1-13(11(20)21,12(22)23)10(14-6(16)2-3-7(14)17)15-8(18)4-5-9(15)19/h10H,2-5H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid?
2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid has a molecular weight of 326.26 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,5-dioxopyrrolidin-1-yl)methyl]-2-methylpropanedioic acid is sourced from PubChem (CID 118208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).