methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate

C12H18N2O5 — CID 54980303

IUPACmethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O5/c1-13(7-6-12(18)19-2)9(15)5-8-14-10(16)3-4-11(14)17/h3-8H2,1-2H3
InChIKeyWNIJUUKXOGHVSP-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.45
Rot. Bonds6

About methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate

methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate (PubChem CID 54980303) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate
PubChem CID54980303
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Namemethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C12H18N2O5/c1-13(7-6-12(18)19-2)9(15)5-8-14-10(16)3-4-11(14)17/h3-8H2,1-2H3
InChIKeyWNIJUUKXOGHVSP-UHFFFAOYSA-N
XLogP-0.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(2,5-dioxopyrrolidin-1-yl)-N-ethyl-N-(3-hydroxypropyl)propanamide
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CID 94626292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate (CID 54980303) is methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate is COC(=O)CCN(C)C(=O)CCN1C(=O)CCC1=O.
What is the InChIKey of methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate?
The InChIKey is WNIJUUKXOGHVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-13(7-6-12(18)19-2)9(15)5-8-14-10(16)3-4-11(14)17/h3-8H2,1-2H3.
What are the key properties of methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate?
methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate has a molecular weight of 270.28 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate is sourced from PubChem (CID 54980303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).