(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate

C12H21N3O4 — CID 18339260

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate
SMILESCNCCCCC(NC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H21N3O4/c1-13-8-4-3-5-9(14-2)12(18)19-15-10(16)6-7-11(15)17/h9,13-14H,3-8H2,1-2H3
InChIKeyXMZUBGOCCLYGBB-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.43
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate

(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate (PubChem CID 18339260) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate
PubChem CID18339260
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate
SMILESCNCCCCC(NC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H21N3O4/c1-13-8-4-3-5-9(14-2)12(18)19-15-10(16)6-7-11(15)17/h9,13-14H,3-8H2,1-2H3
InChIKeyXMZUBGOCCLYGBB-UHFFFAOYSA-N
XLogP-0.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid,[1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-1,5-pentanediyl]bis-,bis(1,1-dimethylethyl) ester, (R)-
CID 97960525
2,5-Dioxopyrrolidin-1-yl N~2~,N~6~-bis(tert-butoxycarbonyl)-L-lysinate
CID 13875534
2,5-dioxopyrrolidin-1-yl N2,N6-diacetyllysinate
CID 59434220
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 904621
Poly(oxy-1,2-ethanediyl), I+/-,I+/-a(2)-[[(1S)-1-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-1,5-pentanediyl]bis(iminocarbonyl)]bis[I-methoxy-
CID 140623425
1-Hydroxypyrrolidine-2,5-dione;2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 22497884
(2,5-Dioxopyrrolidin-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 58247350
(2,5-dioxopyrrolidin-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 87634833
(2,5-Dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 122512552
(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 157230065
2,5-dioxopyrrolidin-1-yl N-acetylleucinate
CID 4358846
(2,5-Dioxopyrrolidin-1-yl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 5017316

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate (CID 18339260) is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate is CNCCCCC(NC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate?
The InChIKey is XMZUBGOCCLYGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-13-8-4-3-5-9(14-2)12(18)19-15-10(16)6-7-11(15)17/h9,13-14H,3-8H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate has a molecular weight of 271.32 g/mol, XLogP of -0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(methylamino)hexanoate is sourced from PubChem (CID 18339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).