3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid

C13H16N2O5 — CID 69263616

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5/c16-13(17)15-4-3-14-9(6-15)7-18-10-1-2-11-12(5-10)20-8-19-11/h1-2,5,9,14H,3-4,6-8H2,(H,16,17)
InChIKeyWOLNARIKANJCHF-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.75
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid

3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid (PubChem CID 69263616) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
PubChem CID69263616
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5/c16-13(17)15-4-3-14-9(6-15)7-18-10-1-2-11-12(5-10)20-8-19-11/h1-2,5,9,14H,3-4,6-8H2,(H,16,17)
InChIKeyWOLNARIKANJCHF-UHFFFAOYSA-N
XLogP0.75
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-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

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
CID 69263088
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
CID 95207006
[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 74415804
3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 123627733
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3762309
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid (CID 69263616) is 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCNC(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid?
The InChIKey is WOLNARIKANJCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(17)15-4-3-14-9(6-15)7-18-10-1-2-11-12(5-10)20-8-19-11/h1-2,5,9,14H,3-4,6-8H2,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid?
3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69263616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).