3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid

C13H25NO3 — CID 114494868

IUPAC3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid
SMILESCCC(C)(O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-3-13(2,17)10-14-8-4-5-11(9-14)6-7-12(15)16/h11,17H,3-10H2,1-2H3,(H,15,16)
InChIKeyQAKWHXDHJYIHGV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds6

About 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid

3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid (PubChem CID 114494868) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid
PubChem CID114494868
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid
SMILESCCC(C)(O)CN1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H25NO3/c1-3-13(2,17)10-14-8-4-5-11(9-14)6-7-12(15)16/h11,17H,3-10H2,1-2H3,(H,15,16)
InChIKeyQAKWHXDHJYIHGV-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylpiperidin-1-yl)-2-methylbutan-2-ol
CID 114495376
3-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]propanoic acid
CID 79356125
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-2-ol
CID 114496386
3-[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-3-yl]propanoic acid
CID 82892323
1-(2-hydroxy-2-methylbutyl)piperidine-3-carbaldehyde
CID 114496935
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylbutan-2-ol
CID 114496411
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
3-[1-(2-cyclopentyl-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 120536477
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
2-ethyl-2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]butan-1-ol
CID 107229026

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid (CID 114494868) is 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid is CCC(C)(O)CN1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid?
The InChIKey is QAKWHXDHJYIHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-13(2,17)10-14-8-4-5-11(9-14)6-7-12(15)16/h11,17H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid?
3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-2-methylbutyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 114494868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).