1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid

C13H15NO4 — CID 59023367

IUPAC1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H15NO4/c15-13(16)9-3-5-14(6-4-9)10-1-2-11-12(7-10)18-8-17-11/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyWRKRFUGDZNPGPM-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.72
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid

1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid (PubChem CID 59023367) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
PubChem CID59023367
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H15NO4/c15-13(16)9-3-5-14(6-4-9)10-1-2-11-12(7-10)18-8-17-11/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyWRKRFUGDZNPGPM-UHFFFAOYSA-N
XLogP1.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic 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-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid (CID 59023367) is 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid?
The InChIKey is WRKRFUGDZNPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)9-3-5-14(6-4-9)10-1-2-11-12(7-10)18-8-17-11/h1-2,7,9H,3-6,8H2,(H,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid?
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 59023367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).