3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid

C12H24N2O2 — CID 116953519

IUPAC3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
SMILESCNC(C(C)CC(=O)O)C1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-9(8-11(15)16)12(13-2)10-4-6-14(3)7-5-10/h9-10,12-13H,4-8H2,1-3H3,(H,15,16)
InChIKeyLUNHNTHTDFKABY-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.03
Rot. Bonds5

About 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid

3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid (PubChem CID 116953519) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
PubChem CID116953519
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
SMILESCNC(C(C)CC(=O)O)C1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-9(8-11(15)16)12(13-2)10-4-6-14(3)7-5-10/h9-10,12-13H,4-8H2,1-3H3,(H,15,16)
InChIKeyLUNHNTHTDFKABY-UHFFFAOYSA-N
XLogP1.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid (CID 116953519) is 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid is CNC(C(C)CC(=O)O)C1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The InChIKey is LUNHNTHTDFKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(8-11(15)16)12(13-2)10-4-6-14(3)7-5-10/h9-10,12-13H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid is sourced from PubChem (CID 116953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).