3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid

C11H20N2O3 — CID 104889410

IUPAC3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
SMILESCN1CCC(C)(CNC(=O)CC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-11(3-5-13(2)6-4-11)8-12-9(14)7-10(15)16/h3-8H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyASLPDLRFMOSNPA-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds4

About 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid

3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid (PubChem CID 104889410) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
PubChem CID104889410
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid
SMILESCN1CCC(C)(CNC(=O)CC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-11(3-5-13(2)6-4-11)8-12-9(14)7-10(15)16/h3-8H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyASLPDLRFMOSNPA-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-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

2-[3-(1-Aminoethyl)piperidine-1-carbonyl]-2-ethylbutanoic acid
CID 136551818
2,2-Dimethyl-3-oxo-3-[3-[(3,3,3-trifluoropropanoylamino)methyl]piperidin-1-yl]propanoic acid
CID 166299733
2,2-Dimethyl-3-oxo-3-(pentylamino)propanoic acid
CID 20210926
2-(Butylcarbamoyl)-2-ethylbutanoic acid
CID 20223379
3-[(1-Methylpiperidin-4-yl)amino]-3-oxopropanoic acid
CID 20719669
N-[(1-methylpiperidin-4-yl)carbonyl]-beta-alanine
CID 20719693
3-(Hexylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 21091500
3-[(1-Acetylpiperidine-4-carbonyl)amino]propanoic acid
CID 43354690
(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099510
3-Oxo-3-(2-piperidin-1-ylethylamino)propanoic acid
CID 62231142
3-(3,3-Dimethylpiperidin-1-yl)-3-oxopropanoic acid
CID 64066656
2-(Aminomethyl)-3-oxo-3-piperidin-1-ylpropanoic acid
CID 68606559

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid (CID 104889410) is 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid is CN1CCC(C)(CNC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is ASLPDLRFMOSNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(3-5-13(2)6-4-11)8-12-9(14)7-10(15)16/h3-8H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid?
3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 104889410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).