methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate

C12H20N2O4 — CID 54960207

IUPACmethyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate
SMILESCCC(C)N1C(=O)CC(NC(C)C(=O)OC)C1=O
InChIInChI=1S/C12H20N2O4/c1-5-7(2)14-10(15)6-9(11(14)16)13-8(3)12(17)18-4/h7-9,13H,5-6H2,1-4H3
InChIKeyLXKBAVIBQZZLKS-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.06
Rot. Bonds5

About methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate

methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate (PubChem CID 54960207) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate
PubChem CID54960207
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate
SMILESCCC(C)N1C(=O)CC(NC(C)C(=O)OC)C1=O
InChIInChI=1S/C12H20N2O4/c1-5-7(2)14-10(15)6-9(11(14)16)13-8(3)12(17)18-4/h7-9,13H,5-6H2,1-4H3
InChIKeyLXKBAVIBQZZLKS-UHFFFAOYSA-N
XLogP0.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate?
The IUPAC name of methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate (CID 54960207) is methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate is CCC(C)N1C(=O)CC(NC(C)C(=O)OC)C1=O.
What is the InChIKey of methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate?
The InChIKey is LXKBAVIBQZZLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-7(2)14-10(15)6-9(11(14)16)13-8(3)12(17)18-4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate?
methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate has a molecular weight of 256.30 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate is sourced from PubChem (CID 54960207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).