benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate

C20H22FNO4S — CID 135283980

IUPACbenzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
SMILESCS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-27(24,25)18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)26-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3/t18?,19-/m1/s1
InChIKeyPQQUJWRKKYNXIZ-MUMRKEEXSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds4

About benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate

benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate (PubChem CID 135283980) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
PubChem CID135283980
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namebenzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
SMILESCS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-27(24,25)18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)26-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3/t18?,19-/m1/s1
InChIKeyPQQUJWRKKYNXIZ-MUMRKEEXSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate (CID 135283980) is benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate is CS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The InChIKey is PQQUJWRKKYNXIZ-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-27(24,25)18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)26-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3/t18?,19-/m1/s1.
What are the key properties of benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 135283980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).