(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate

C9H14N2O6 — CID 163583382

IUPAC(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate
SMILESCNC(CC(=O)ON1C(=O)CCC1=O)C(O)O
InChIInChI=1S/C9H14N2O6/c1-10-5(9(15)16)4-8(14)17-11-6(12)2-3-7(11)13/h5,9-10,15-16H,2-4H2,1H3
InChIKeyGJLKGQVSYBQNRV-UHFFFAOYSA-N
MW246.22 g/mol
LogP-2.12
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate

(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate (PubChem CID 163583382) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate
PubChem CID163583382
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate
SMILESCNC(CC(=O)ON1C(=O)CCC1=O)C(O)O
InChIInChI=1S/C9H14N2O6/c1-10-5(9(15)16)4-8(14)17-11-6(12)2-3-7(11)13/h5,9-10,15-16H,2-4H2,1H3
InChIKeyGJLKGQVSYBQNRV-UHFFFAOYSA-N
XLogP-2.12
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
(2,5-dioxopyrrolidin-1-yl) 4-oxo-3-sulfanylpentanoate
CID 87561676
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) N-[3-methyl-2-(methylamino)butyl]carbamate
CID 21030159
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 3-ethyl-5-hydroxypentanoate
CID 89242702
1-O-(2,5-dioxopyrrolidin-1-yl) 5-O-[3-[3-[5-(2,5-dioxopyrrolidin-1-yl)oxy-3-methyl-5-oxopentanoyl]oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 3-methylpentanedioate
CID 126611155
(2,5-dioxopyrrolidin-1-yl) 3,3-bis[di(propan-2-yloxy)phosphoryl]propanoate
CID 87926400
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 57369360
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate (CID 163583382) is (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate is CNC(CC(=O)ON1C(=O)CCC1=O)C(O)O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate?
The InChIKey is GJLKGQVSYBQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-10-5(9(15)16)4-8(14)17-11-6(12)2-3-7(11)13/h5,9-10,15-16H,2-4H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate has a molecular weight of 246.22 g/mol, XLogP of -2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4,4-dihydroxy-3-(methylamino)butanoate is sourced from PubChem (CID 163583382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).