2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid

C21H21NO7 — CID 146303083

IUPAC2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c23-20(24)22-8-2-1-3-19(22)21(25,13-4-6-15-17(9-13)28-11-26-15)14-5-7-16-18(10-14)29-12-27-16/h4-7,9-10,19,25H,1-3,8,11-12H2,(H,23,24)
InChIKeyVMYAJGYIUCNSNJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.91
Rot. Bonds3

About 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid

2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid (PubChem CID 146303083) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
PubChem CID146303083
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c23-20(24)22-8-2-1-3-19(22)21(25,13-4-6-15-17(9-13)28-11-26-15)14-5-7-16-18(10-14)29-12-27-16/h4-7,9-10,19,25H,1-3,8,11-12H2,(H,23,24)
InChIKeyVMYAJGYIUCNSNJ-UHFFFAOYSA-N
XLogP2.91
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid (CID 146303083) is 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
The InChIKey is VMYAJGYIUCNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c23-20(24)22-8-2-1-3-19(22)21(25,13-4-6-15-17(9-13)28-11-26-15)14-5-7-16-18(10-14)29-12-27-16/h4-7,9-10,19,25H,1-3,8,11-12H2,(H,23,24).
What are the key properties of 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid?
2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146303083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).