6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid

C15H21NO2 — CID 112574463

IUPAC6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CC2CCCC(C(=O)O)N2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-6-7-12(8-11(10)2)9-13-4-3-5-14(16-13)15(17)18/h6-8,13-14,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyVNEJQVUFTSFXNB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.44
Rot. Bonds3

About 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid

6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 112574463) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID112574463
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CC2CCCC(C(=O)O)N2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-6-7-12(8-11(10)2)9-13-4-3-5-14(16-13)15(17)18/h6-8,13-14,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyVNEJQVUFTSFXNB-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid (CID 112574463) is 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid is Cc1ccc(CC2CCCC(C(=O)O)N2)cc1C.
What is the InChIKey of 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is VNEJQVUFTSFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-6-7-12(8-11(10)2)9-13-4-3-5-14(16-13)15(17)18/h6-8,13-14,16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 112574463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).