3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid

C12H23NO2 — CID 164650526

IUPAC3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid
SMILESCC1(C)CCCN(C(C)(C)CC(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-11(2)6-5-7-13(9-11)12(3,4)8-10(14)15/h5-9H2,1-4H3,(H,14,15)
InChIKeyKCNKXHQVFTYHRP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.36
Rot. Bonds3

About 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid

3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid (PubChem CID 164650526) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid
PubChem CID164650526
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid
SMILESCC1(C)CCCN(C(C)(C)CC(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-11(2)6-5-7-13(9-11)12(3,4)8-10(14)15/h5-9H2,1-4H3,(H,14,15)
InChIKeyKCNKXHQVFTYHRP-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid (CID 164650526) is 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid is CC1(C)CCCN(C(C)(C)CC(=O)O)C1.
What is the InChIKey of 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid?
The InChIKey is KCNKXHQVFTYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2)6-5-7-13(9-11)12(3,4)8-10(14)15/h5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid?
3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpiperidin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 164650526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).