3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid

C13H26N2O2 — CID 116953587

IUPAC3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
SMILESCNC(C1CCN(C)CC1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H26N2O2/c1-13(2,9-11(16)17)12(14-3)10-5-7-15(4)8-6-10/h10,12,14H,5-9H2,1-4H3,(H,16,17)
InChIKeySCBKEHSBSMAIEY-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.42
Rot. Bonds5

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

3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid (PubChem CID 116953587) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
PubChem CID116953587
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
SMILESCNC(C1CCN(C)CC1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H26N2O2/c1-13(2,9-11(16)17)12(14-3)10-5-7-15(4)8-6-10/h10,12,14H,5-9H2,1-4H3,(H,16,17)
InChIKeySCBKEHSBSMAIEY-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid (CID 116953587) is 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid is CNC(C1CCN(C)CC1)C(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
The InChIKey is SCBKEHSBSMAIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,9-11(16)17)12(14-3)10-5-7-15(4)8-6-10/h10,12,14H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid?
3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid is sourced from PubChem (CID 116953587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).