methyl 3-[acetyl(methyl)amino]-4-oxobutanoate

C8H13NO4 — CID 54110880

IUPACmethyl 3-[acetyl(methyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(C=O)N(C)C(C)=O
InChIInChI=1S/C8H13NO4/c1-6(11)9(2)7(5-10)4-8(12)13-3/h5,7H,4H2,1-3H3
InChIKeyDFJYVPXUMHOVKT-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.40
Rot. Bonds4

About methyl 3-[acetyl(methyl)amino]-4-oxobutanoate

methyl 3-[acetyl(methyl)amino]-4-oxobutanoate (PubChem CID 54110880) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 3-[acetyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(methyl)amino]-4-oxobutanoate
PubChem CID54110880
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 3-[acetyl(methyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(C=O)N(C)C(C)=O
InChIInChI=1S/C8H13NO4/c1-6(11)9(2)7(5-10)4-8(12)13-3/h5,7H,4H2,1-3H3
InChIKeyDFJYVPXUMHOVKT-UHFFFAOYSA-N
XLogP-0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 3-[acetyl(methyl)amino]-4-oxobutanoate (CID 54110880) is methyl 3-[acetyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 3-[acetyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 3-[acetyl(methyl)amino]-4-oxobutanoate is COC(=O)CC(C=O)N(C)C(C)=O.
What is the InChIKey of methyl 3-[acetyl(methyl)amino]-4-oxobutanoate?
The InChIKey is DFJYVPXUMHOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(11)9(2)7(5-10)4-8(12)13-3/h5,7H,4H2,1-3H3.
What are the key properties of methyl 3-[acetyl(methyl)amino]-4-oxobutanoate?
methyl 3-[acetyl(methyl)amino]-4-oxobutanoate has a molecular weight of 187.19 g/mol, XLogP of -0.40, 4 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]-4-oxobutanoate is sourced from PubChem (CID 54110880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).