1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid

C21H27NO5S — CID 86735354

IUPAC1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCC1CCN(Cc2ccccc2)C(C(=O)O)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-11-7-8-15(13(9-11)14(16)17)10-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,13H,7-10H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyQTEWSINTOHHHAO-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.61
Rot. Bonds4

About 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid

1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 86735354) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID86735354
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCC1CCN(Cc2ccccc2)C(C(=O)O)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-11-7-8-15(13(9-11)14(16)17)10-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,13H,7-10H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyQTEWSINTOHHHAO-UHFFFAOYSA-N
XLogP3.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid (CID 86735354) is 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid is CC1CCN(Cc2ccccc2)C(C(=O)O)C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is QTEWSINTOHHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C7H8O3S/c1-11-7-8-15(13(9-11)14(16)17)10-12-5-3-2-4-6-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,13H,7-10H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10).
What are the key properties of 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid?
1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 405.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86735354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).