1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid

C15H21NO2 — CID 117011718

IUPAC1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(N2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2/c1-3-12-5-7-13(8-6-12)16-10-4-9-15(2,11-16)14(17)18/h5-8H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyDZQSCKNTLIFJNQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid

1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 117011718) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID117011718
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCCc1ccc(N2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2/c1-3-12-5-7-13(8-6-12)16-10-4-9-15(2,11-16)14(17)18/h5-8H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyDZQSCKNTLIFJNQ-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid (CID 117011718) is 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid is CCc1ccc(N2CCCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is DZQSCKNTLIFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12-5-7-13(8-6-12)16-10-4-9-15(2,11-16)14(17)18/h5-8H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid?
1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 117011718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).