4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid

C20H26N2O5S — CID 87627456

IUPAC4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(C2CN(C(=O)O)CCC2N)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18N2O2.C7H8O3S/c1-9-2-4-10(5-3-9)11-8-15(13(16)17)7-6-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,11-12H,6-8,14H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyFKJLMMFPSYMXNQ-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.03
Rot. Bonds2

About 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid

4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 87627456) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID87627456
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(C2CN(C(=O)O)CCC2N)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18N2O2.C7H8O3S/c1-9-2-4-10(5-3-9)11-8-15(13(16)17)7-6-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,11-12H,6-8,14H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10)
InChIKeyFKJLMMFPSYMXNQ-UHFFFAOYSA-N
XLogP3.03
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
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 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid (CID 87627456) is 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid is Cc1ccc(C2CN(C(=O)O)CCC2N)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is FKJLMMFPSYMXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C7H8O3S/c1-9-2-4-10(5-3-9)11-8-15(13(16)17)7-6-12(11)14;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,11-12H,6-8,14H2,1H3,(H,16,17);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid?
4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 406.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87627456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).