1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid

C15H19NO4 — CID 122124325

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2
InChIInChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18)
InChIKeyVLWMTNJZCZPEHM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.10
Rot. Bonds3

About 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid

1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124325) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122124325
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2
InChIInChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18)
InChIKeyVLWMTNJZCZPEHM-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-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 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid (CID 122124325) is 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is VLWMTNJZCZPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-6-12(15(17)18)8-16(10)7-11-3-2-4-13-14(11)20-9-19-13/h2-4,10,12H,5-9H2,1H3,(H,17,18).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid?
1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).