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

C20H22FNO4S — CID 135283968

IUPACbenzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
SMILESCS(=O)(=O)[C@@H]1CCN(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-RTBURBONSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds4

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

benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate (PubChem CID 135283968) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
PubChem CID135283968
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namebenzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
SMILESCS(=O)(=O)[C@@H]1CCN(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-RTBURBONSA-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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Related Compounds

benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl (2S,4S)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate);benzyl (2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate;bis(benzyl (2S,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate);methane;methyl thiohypofluorite
CID 160616290
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
CID 147588149
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate (CID 135283968) is benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate is CS(=O)(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
The InChIKey is PQQUJWRKKYNXIZ-RTBURBONSA-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,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate?
benzyl (2R,4R)-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,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 135283968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).