4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid

C15H18N2O2 — CID 117008032

IUPAC4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid
SMILESCc1ccc(N2CCC(C#N)(C(=O)O)CC2)cc1C
InChIInChI=1S/C15H18N2O2/c1-11-3-4-13(9-12(11)2)17-7-5-15(10-16,6-8-17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyQAOVBTLNMLOEPL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.50
Rot. Bonds2

About 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid

4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid (PubChem CID 117008032) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid
PubChem CID117008032
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid
SMILESCc1ccc(N2CCC(C#N)(C(=O)O)CC2)cc1C
InChIInChI=1S/C15H18N2O2/c1-11-3-4-13(9-12(11)2)17-7-5-15(10-16,6-8-17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)
InChIKeyQAOVBTLNMLOEPL-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid (CID 117008032) is 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid is Cc1ccc(N2CCC(C#N)(C(=O)O)CC2)cc1C.
What is the InChIKey of 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid?
The InChIKey is QAOVBTLNMLOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-3-4-13(9-12(11)2)17-7-5-15(10-16,6-8-17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid?
4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 117008032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).