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

C20H22FNO2S — CID 22622304

IUPACbenzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSC1=C(C=C(C=C1)C2CCN(CC2)C(=O)OCC3=CC=CC=C3)F
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
MW359.50 g/mol
LogP4.50
Rot. Bonds5

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 359.50 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 Weight359.50 g/mol
Exact Mass359.14
IUPAC Namebenzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCSC1=C(C=C(C=C1)C2CCN(CC2)C(=O)OCC3=CC=CC=C3)F
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
XLogP4.50
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity422

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze Benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 CSC1=C(C=C(C=C1)C2CCN(CC2)C(=O)OCC3=CC=CC=C3)F.
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 359.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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).