6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid

C21H25NO2 — CID 122124445

IUPAC6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1cccc(CN2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C21H25NO2/c1-15-6-3-4-9-20(15)18-8-5-7-17(12-18)13-22-14-19(21(23)24)11-10-16(22)2/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyBMFPQCBJROOONV-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.35
Rot. Bonds4

About 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid

6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 122124445) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID122124445
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1cccc(CN2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C21H25NO2/c1-15-6-3-4-9-20(15)18-8-5-7-17(12-18)13-22-14-19(21(23)24)11-10-16(22)2/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyBMFPQCBJROOONV-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 122124445) is 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid is Cc1ccccc1-c1cccc(CN2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BMFPQCBJROOONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-6-3-4-9-20(15)18-8-5-7-17(12-18)13-22-14-19(21(23)24)11-10-16(22)2/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).