1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid

C21H23NO4 — CID 5022340

IUPAC1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H23NO4/c1-14-2-4-15(5-3-14)20(22-10-8-16(9-11-22)21(23)24)17-6-7-18-19(12-17)26-13-25-18/h2-7,12,16,20H,8-11,13H2,1H3,(H,23,24)
InChIKeyZBKGZKQMYWEOCU-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.61
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5022340) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5022340
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H23NO4/c1-14-2-4-15(5-3-14)20(22-10-8-16(9-11-22)21(23)24)17-6-7-18-19(12-17)26-13-25-18/h2-7,12,16,20H,8-11,13H2,1H3,(H,23,24)
InChIKeyZBKGZKQMYWEOCU-UHFFFAOYSA-N
XLogP3.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]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-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3953430
1-[(4-methylphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3572028
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid (CID 5022340) is 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ZBKGZKQMYWEOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-2-4-15(5-3-14)20(22-10-8-16(9-11-22)21(23)24)17-6-7-18-19(12-17)26-13-25-18/h2-7,12,16,20H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.61, 4 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-(4-methylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5022340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).