benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate

C20H22FNO2S — CID 135352119

IUPACbenzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CCN(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO2S/c1-25-18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3
InChIKeyWSDSWTQWJVGOFV-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.03
Rot. Bonds4

About benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate

benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate (PubChem CID 135352119) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate
PubChem CID135352119
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Namebenzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate
SMILESCSC1CCN(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO2S/c1-25-18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3
InChIKeyWSDSWTQWJVGOFV-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-benzyl-N-[(1R,2R)-2-fluorocyclopropyl]carbamate
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benzyl (2R)-2-(4-fluorophenyl)-2H-pyridine-1-carboxylate
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benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
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Benzyl 4-(acetylthio)piperidine-1-carboxylate
CID 10379647
[(1S)-1-phenylethyl] N,N-bis(1-phenylethyl)carbamate
CID 54267856
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl (2R)-4-benzyl-2-methylpiperazine-1-carboxylate
CID 71231392
Benzyl 3-(acetylthio)piperidine-1-carboxylate
CID 86635639
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CID 6733647

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate (CID 135352119) is benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate is CSC1CCN(C(=O)OCc2ccccc2)C(c2ccc(F)cc2)C1.
What is the InChIKey of benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is WSDSWTQWJVGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-25-18-11-12-22(19(13-18)16-7-9-17(21)10-8-16)20(23)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3.
What are the key properties of benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate?
benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 135352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).