3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid

C12H23NO2 — CID 79413839

IUPAC3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid
SMILESCC1CCC(C)N(C(C)C(C)C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-8-5-6-9(2)13(7-8)11(4)10(3)12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyVRAMTNYNXSLXBY-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds3

About 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid

3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid (PubChem CID 79413839) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid
PubChem CID79413839
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid
SMILESCC1CCC(C)N(C(C)C(C)C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-8-5-6-9(2)13(7-8)11(4)10(3)12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)
InChIKeyVRAMTNYNXSLXBY-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(2R)-2-methylpiperazin-1-yl]butanoic acid
CID 82761791
2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid
CID 103498005
3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
CID 79411263
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoic acid
CID 104959290
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid
CID 79406675
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498736
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-methylbutanoic acid
CID 79414421
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 118357209
3-(4-hydroxypiperidin-1-yl)-2-methylbutanoic acid
CID 79407467
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
CID 79413727
3-[(3S)-3-hydroxypiperidin-1-yl]-2-methylbutanoic acid
CID 107225641
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid (CID 79413839) is 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid is CC1CCC(C)N(C(C)C(C)C(=O)O)C1.
What is the InChIKey of 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid?
The InChIKey is VRAMTNYNXSLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8-5-6-9(2)13(7-8)11(4)10(3)12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid?
3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpiperidin-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).