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

C13H15NO4 — CID 82537821

IUPAC1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)9-2-1-5-14(7-9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyUHRIHVCEGAQAGL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.72
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid (PubChem CID 82537821) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
PubChem CID82537821
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)9-2-1-5-14(7-9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)
InChIKeyUHRIHVCEGAQAGL-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'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-(1,3-benzodioxol-5-yl)-N-benzylpiperidin-3-amine
CID 83993803
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid (CID 82537821) is 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid?
The InChIKey is UHRIHVCEGAQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)9-2-1-5-14(7-9)10-3-4-11-12(6-10)18-8-17-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid?
1-(1,3-benzodioxol-5-yl)piperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 82537821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).