methyl 3-oxo-2-(propyliminomethyl)butanoate

C9H15NO3 — CID 91575217

IUPACmethyl 3-oxo-2-(propyliminomethyl)butanoate
SMILESCCC/N=C/C(C(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-10-6-8(7(2)11)9(12)13-3/h6,8H,4-5H2,1-3H3/b10-6+
InChIKeyZGHDJJWVUNCXAK-UXBLZVDNSA-N
MW185.22 g/mol
LogP0.85
Rot. Bonds5

About methyl 3-oxo-2-(propyliminomethyl)butanoate

methyl 3-oxo-2-(propyliminomethyl)butanoate (PubChem CID 91575217) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 3-oxo-2-(propyliminomethyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(propyliminomethyl)butanoate
PubChem CID91575217
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 3-oxo-2-(propyliminomethyl)butanoate
SMILESCCC/N=C/C(C(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-10-6-8(7(2)11)9(12)13-3/h6,8H,4-5H2,1-3H3/b10-6+
InChIKeyZGHDJJWVUNCXAK-UXBLZVDNSA-N
XLogP0.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-oxo-2-(propyliminomethyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
CID 91447933
Methyl 2-methanimidoyl-3-oxobutanoate
CID 53951604
Methyl 2-acetyl-3-methyliminobutanoate
CID 58539670
Methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
CID 90897535
Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Methyl 2-(methyliminomethyl)-3-oxobutanoate
CID 123481722
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335850
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335852
Ethyl 2-methanimidoyl-3-oxobutanoate
CID 101186316

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(propyliminomethyl)butanoate?
The IUPAC name of methyl 3-oxo-2-(propyliminomethyl)butanoate (CID 91575217) is methyl 3-oxo-2-(propyliminomethyl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(propyliminomethyl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(propyliminomethyl)butanoate is CCC/N=C/C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-(propyliminomethyl)butanoate?
The InChIKey is ZGHDJJWVUNCXAK-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-10-6-8(7(2)11)9(12)13-3/h6,8H,4-5H2,1-3H3/b10-6+.
What are the key properties of methyl 3-oxo-2-(propyliminomethyl)butanoate?
methyl 3-oxo-2-(propyliminomethyl)butanoate has a molecular weight of 185.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(propyliminomethyl)butanoate is sourced from PubChem (CID 91575217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).