benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid

C21H27NO5S — CID 86753665

IUPACbenzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c16-14(10-12-6-8-15-9-7-12)17-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12,15H,6-11H2;2-5H,1H3,(H,8,9,10)
InChIKeySZCRAHIGVUMPIH-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.36
Rot. Bonds5

About benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid

benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid (PubChem CID 86753665) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
PubChem CID86753665
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namebenzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(CC1CCNCC1)OCc1ccccc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c16-14(10-12-6-8-15-9-7-12)17-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12,15H,6-11H2;2-5H,1H3,(H,8,9,10)
InChIKeySZCRAHIGVUMPIH-UHFFFAOYSA-N
XLogP3.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222

Frequently Asked Questions

What is the IUPAC name of benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid (CID 86753665) is benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(CC1CCNCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid?
The InChIKey is SZCRAHIGVUMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C7H8O3S/c16-14(10-12-6-8-15-9-7-12)17-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12,15H,6-11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid?
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid has a molecular weight of 405.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86753665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).