Benzyl 4-(tosyloxy)piperidine-1-carboxylate

C20H23NO5S — CID 332212

IUPACbenzyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C20H23NO5S/c1-16-7-9-19(10-8-16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
InChIKeyQTGVXQVMKCJZTR-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.50
Rot. Bonds6

About Benzyl 4-(tosyloxy)piperidine-1-carboxylate

Benzyl 4-(tosyloxy)piperidine-1-carboxylate (PubChem CID 332212) has the molecular formula C20H23NO5S and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound NameBenzyl 4-(tosyloxy)piperidine-1-carboxylate
PubChem CID332212
Molecular FormulaC20H23NO5S
Molecular Weight389.50 g/mol
Exact Mass389.13
IUPAC Namebenzyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C20H23NO5S/c1-16-7-9-19(10-8-16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
InChIKeyQTGVXQVMKCJZTR-UHFFFAOYSA-N
XLogP3.50
TPSA81.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity566

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine
CID 15734713
benzyl 4-[4-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954722
[2-[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
CID 57403229
Benzyl 2,2-dimethyl-5-[2-(p-tolylsulfonyloxy)ethyl]oxazolidine-3-carboxylate
CID 390241
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
Benzyl N-(4-(P-tosyloxy)cyclohexyl)carbamate
CID 5175343
Benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 21931260
Benzyl 3-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
CID 23000683
Benzyl 4-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 50988934
Benzyl 3-(chlorosulfonyl)piperidine-1-carboxylate
CID 54592806
Sodium 1-[(benzyloxy)carbonyl]piperidine-4-sulfinate
CID 124203224
benzyl 4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954721

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-(tosyloxy)piperidine-1-carboxylate?
The IUPAC name of Benzyl 4-(tosyloxy)piperidine-1-carboxylate (CID 332212) is benzyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for Benzyl 4-(tosyloxy)piperidine-1-carboxylate?
The canonical SMILES for Benzyl 4-(tosyloxy)piperidine-1-carboxylate is CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)C(=O)OCC3=CC=CC=C3.
What is the InChIKey of Benzyl 4-(tosyloxy)piperidine-1-carboxylate?
The InChIKey is QTGVXQVMKCJZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-7-9-19(10-8-16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3.
What are the key properties of Benzyl 4-(tosyloxy)piperidine-1-carboxylate?
Benzyl 4-(tosyloxy)piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 4-(tosyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 332212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).