3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid

C12H24N2O2 — CID 79414421

IUPAC3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid
SMILESCC1CCCN(C(C)C(C)C(=O)O)C1CN
InChIInChI=1S/C12H24N2O2/c1-8-5-4-6-14(11(8)7-13)10(3)9(2)12(15)16/h8-11H,4-7,13H2,1-3H3,(H,15,16)
InChIKeyFLZXGYREGVLWPK-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.15
Rot. Bonds4

About 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid

3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid (PubChem CID 79414421) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid
PubChem CID79414421
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid
SMILESCC1CCCN(C(C)C(C)C(=O)O)C1CN
InChIInChI=1S/C12H24N2O2/c1-8-5-4-6-14(11(8)7-13)10(3)9(2)12(15)16/h8-11H,4-7,13H2,1-3H3,(H,15,16)
InChIKeyFLZXGYREGVLWPK-UHFFFAOYSA-N
XLogP1.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid (CID 79414421) is 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid is CC1CCCN(C(C)C(C)C(=O)O)C1CN.
What is the InChIKey of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid?
The InChIKey is FLZXGYREGVLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-8-5-4-6-14(11(8)7-13)10(3)9(2)12(15)16/h8-11H,4-7,13H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid?
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79414421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).