benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate

C20H23NO5S — CID 175398189

IUPACbenzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO5S/c1-16-7-5-6-10-19(16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3
InChIKeyYABBBYUFVVIJTR-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.50
Rot. Bonds5

About benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate

benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 175398189) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
PubChem CID175398189
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namebenzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO5S/c1-16-7-5-6-10-19(16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3
InChIKeyYABBBYUFVVIJTR-UHFFFAOYSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
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

benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
CID 166078074
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
CID 159519892
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate (CID 175398189) is benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate is Cc1ccccc1S(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The InChIKey is YABBBYUFVVIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-7-5-6-10-19(16)27(23,24)26-18-11-13-21(14-12-18)20(22)25-15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3.
What are the key properties of benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 175398189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).