methyl 3-[acetyl(methyl)amino]-3-oxopropanoate

C7H11NO4 — CID 59016438

IUPACmethyl 3-[acetyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(C)=O
InChIInChI=1S/C7H11NO4/c1-5(9)8(2)6(10)4-7(11)12-3/h4H2,1-3H3
InChIKeyDIJBLABJGCBABY-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.45
Rot. Bonds2

About methyl 3-[acetyl(methyl)amino]-3-oxopropanoate

methyl 3-[acetyl(methyl)amino]-3-oxopropanoate (PubChem CID 59016438) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 3-[acetyl(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(methyl)amino]-3-oxopropanoate
PubChem CID59016438
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 3-[acetyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(C)=O
InChIInChI=1S/C7H11NO4/c1-5(9)8(2)6(10)4-7(11)12-3/h4H2,1-3H3
InChIKeyDIJBLABJGCBABY-UHFFFAOYSA-N
XLogP-0.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[acetyl(methyl)amino]-3-oxopropanoate 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 3-[acetyl(methyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[acetyl(methyl)amino]-3-oxopropanoate (CID 59016438) is methyl 3-[acetyl(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[acetyl(methyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[acetyl(methyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)C(C)=O.
What is the InChIKey of methyl 3-[acetyl(methyl)amino]-3-oxopropanoate?
The InChIKey is DIJBLABJGCBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(9)8(2)6(10)4-7(11)12-3/h4H2,1-3H3.
What are the key properties of methyl 3-[acetyl(methyl)amino]-3-oxopropanoate?
methyl 3-[acetyl(methyl)amino]-3-oxopropanoate has a molecular weight of 173.17 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 59016438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).