1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid

C12H22N2O3 — CID 65228066

IUPAC1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyHTUIZCQKKLMWAD-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 65228066) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID65228066
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyHTUIZCQKKLMWAD-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic 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

1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133956
1-(3-amino-2-methoxypropanoyl)-3-methylpiperidine-3-carboxylic acid
CID 114145091
2-(aminomethyl)-1-(3-methoxy-3-methylpiperidin-1-yl)butan-1-one
CID 107391572
1-(2-ethylhexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146734
2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 63609215
3-methyl-1-[methyl(pentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63135754
1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134105
3-methyl-1-(2-methylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 55165506
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid
CID 63133758
2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472778
1-[2-(1-aminocyclohexyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 64677649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid (CID 65228066) is 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid is CCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is HTUIZCQKKLMWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).