benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate

C20H22FNO2S — CID 22622304

IUPACbenzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H22FNO2S/c1-25-19-8-7-17(13-18(19)21)16-9-11-22(12-10-16)20(23)24-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
InChIKeyPIHKCQJHGPNCTK-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.06
Rot. Bonds4

About benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate

benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 22622304) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID22622304
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Namebenzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H22FNO2S/c1-25-19-8-7-17(13-18(19)21)16-9-11-22(12-10-16)20(23)24-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
InChIKeyPIHKCQJHGPNCTK-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-((Benzyloxy)methyl)piperidin-1-yl)-2-((4-fluorophenyl)thio)ethanone
CID 49677795
1-(4-((Benzyloxy)methyl)piperidin-1-yl)-3-(phenylthio)propan-1-one
CID 49677768
Benzyl 4-phenylpiperidine-1-carboxylate
CID 21580327
Benzyl 3-phenylpiperidine-1-carboxylate
CID 132490139
Benzyl 4-(3-phenylpropyl)piperidine-1-carboxylate
CID 134943895
(4-Fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 6733647
Benzyl 4-(4-fluoro-2-methylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 10915764
benzyl (3S,4R)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 12115017
Tert-butyl [4-(4-fluorophenyl)-3-[(4-methylsulfanylphenyl)methoxy]piperidin-1-yl] carbonate
CID 17909495
4-(4-Fluorophenyl)-3-[(4-methylsulfanylphenyl)methoxy]piperidine-1-carboxylic acid
CID 17909683
1-(Benzyloxycarbonyl)-4-(3,3-difluoro-3-phenylprop-1-yl)piperidine
CID 18187860
4-(2-fluoro-4-methylthio-5-methoxycarbonylphenyl)-N-Cbz-piperidine
CID 22054696

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate (CID 22622304) is benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate is CSc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)cc1F.
What is the InChIKey of benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is PIHKCQJHGPNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-25-19-8-7-17(13-18(19)21)16-9-11-22(12-10-16)20(23)24-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3.
What are the key properties of benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate?
benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 22622304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).