3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid

C13H23NO2 — CID 62218206

IUPAC3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid
SMILESCC(C)=CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-11(2)8-10-14-9-4-3-5-12(14)6-7-13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyZNMHOUHCLDAHLU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds5

About 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid

3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid (PubChem CID 62218206) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid
PubChem CID62218206
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid
SMILESCC(C)=CCN1CCCCC1CCC(=O)O
InChIInChI=1S/C13H23NO2/c1-11(2)8-10-14-9-4-3-5-12(14)6-7-13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeyZNMHOUHCLDAHLU-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
3-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-2-yl]propanoic acid
CID 62216161
2-[1-[(E)-but-2-enyl]piperidin-2-yl]acetic acid
CID 61009719
3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
CID 106727487
3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
CID 113326572
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
CID 119994332
3-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 64772222
3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid (CID 62218206) is 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid is CC(C)=CCN1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid?
The InChIKey is ZNMHOUHCLDAHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)8-10-14-9-4-3-5-12(14)6-7-13(15)16/h8,12H,3-7,9-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid?
3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62218206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).