(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate

C13H18N2O6 — CID 153373433

IUPAC(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O
InChIInChI=1S/C9H14N2O4.C4H4O2/c1-10(2)6-5-9(14)15-11-7(12)3-4-8(11)13;5-3-1-2-4-6/h3-6H2,1-2H3;1-4H/b;2-1-
InChIKeyDVROIASZLPORPG-BTJKTKAUSA-N
MW298.29 g/mol
LogP-0.51
Rot. Bonds6

About (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate

(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate (PubChem CID 153373433) has the molecular formula C13H18N2O6 and a molecular weight of 298.29 g/mol. Its IUPAC name is (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
PubChem CID153373433
Molecular FormulaC13H18N2O6
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O
InChIInChI=1S/C9H14N2O4.C4H4O2/c1-10(2)6-5-9(14)15-11-7(12)3-4-8(11)13;5-3-1-2-4-6/h3-6H2,1-2H3;1-4H/b;2-1-
InChIKeyDVROIASZLPORPG-BTJKTKAUSA-N
XLogP-0.51
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate?
The IUPAC name of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate (CID 153373433) is (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate.
What is the SMILES notation for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate?
The canonical SMILES for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate is CN(C)CCC(=O)ON1C(=O)CCC1=O.O=C/C=C\C=O.
What is the InChIKey of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate?
The InChIKey is DVROIASZLPORPG-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H14N2O4.C4H4O2/c1-10(2)6-5-9(14)15-11-7(12)3-4-8(11)13;5-3-1-2-4-6/h3-6H2,1-2H3;1-4H/b;2-1-.
What are the key properties of (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate?
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate has a molecular weight of 298.29 g/mol, XLogP of -0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate is sourced from PubChem (CID 153373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).