3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid

C12H23NO2 — CID 116825069

IUPAC3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid
SMILESCN1CCC(C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)10(11(14)15)9-5-7-13(4)8-6-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyRELZRWSZIDGVDR-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.08
Rot. Bonds2

About 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid

3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid (PubChem CID 116825069) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid
PubChem CID116825069
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid
SMILESCN1CCC(C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)10(11(14)15)9-5-7-13(4)8-6-9/h9-10H,5-8H2,1-4H3,(H,14,15)
InChIKeyRELZRWSZIDGVDR-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one
CID 116835959
3,3-dimethyl-2-pyrrolidin-3-ylbutanoic acid
CID 69238948
3-amino-2-methyl-3-(1-methylpiperidin-4-yl)propanoic acid
CID 116938112
4-amino-3,3-dimethyl-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116938352
1-methyl-4-[(3S)-2,2,4-trimethylpentan-3-yl]piperidine
CID 139460422
2,3-bis(methylamino)-3-(1-methylpiperidin-4-yl)propanoic acid
CID 116961141
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116953587
(1-methylpiperidin-4-yl)methanediol
CID 21366498
3,3-dimethyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61190624
3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
CID 117239593

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid (CID 116825069) is 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid is CN1CCC(C(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid?
The InChIKey is RELZRWSZIDGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)10(11(14)15)9-5-7-13(4)8-6-9/h9-10H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid?
3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid is sourced from PubChem (CID 116825069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).