3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid

C11H20N2O3 — CID 114898444

IUPAC3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC1CN(C(=O)C(C)C(=O)O)CCN1C
InChIInChI=1S/C11H20N2O3/c1-4-9-7-13(6-5-12(9)3)10(14)8(2)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyNKESZPZXSRHQQX-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.26
Rot. Bonds3

About 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid

3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114898444) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114898444
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC1CN(C(=O)C(C)C(=O)O)CCN1C
InChIInChI=1S/C11H20N2O3/c1-4-9-7-13(6-5-12(9)3)10(14)8(2)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyNKESZPZXSRHQQX-UHFFFAOYSA-N
XLogP0.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid 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

(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)propan-1-one
CID 78946636
(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)butan-1-one
CID 79023529
2-(3-ethyl-4-methylpiperazin-1-yl)propanoic acid
CID 63609756
4-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007514
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569935
(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
(2S)-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63615372
ethyl 2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoacetate
CID 63615548
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961
3-(3-ethyl-4-methylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836583

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid (CID 114898444) is 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid is CCC1CN(C(=O)C(C)C(=O)O)CCN1C.
What is the InChIKey of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is NKESZPZXSRHQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-9-7-13(6-5-12(9)3)10(14)8(2)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid?
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).