1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid

C22H25NO4 — CID 4241872

IUPAC1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C22H25NO4/c1-14-3-5-18(15(2)11-14)21(23-9-7-16(8-10-23)22(24)25)17-4-6-19-20(12-17)27-13-26-19/h3-6,11-12,16,21H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyMAPSJYBQVHOLRA-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.92
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4241872) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4241872
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C22H25NO4/c1-14-3-5-18(15(2)11-14)21(23-9-7-16(8-10-23)22(24)25)17-4-6-19-20(12-17)27-13-26-19/h3-6,11-12,16,21H,7-10,13H2,1-2H3,(H,24,25)
InChIKeyMAPSJYBQVHOLRA-UHFFFAOYSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3953430
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 5036000
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241868

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid (CID 4241872) is 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MAPSJYBQVHOLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-3-5-18(15(2)11-14)21(23-9-7-16(8-10-23)22(24)25)17-4-6-19-20(12-17)27-13-26-19/h3-6,11-12,16,21H,7-10,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.92, 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-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4241872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).