tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

C24H36FNO5S — CID 66556297

IUPACtert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C24H36FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-5-18(6-8-19)21-10-9-20(15-22(21)25)32(4,28)29/h9-10,15,17-19H,5-8,11-14,16H2,1-4H3
InChIKeyRPJXRIPHILGMTA-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66556297) has the molecular formula C24H36FNO5S and a molecular weight of 469.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
PubChem CID66556297
Molecular FormulaC24H36FNO5S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Nametert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C24H36FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-5-18(6-8-19)21-10-9-20(15-22(21)25)32(4,28)29/h9-10,15,17-19H,5-8,11-14,16H2,1-4H3
InChIKeyRPJXRIPHILGMTA-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-((4-(4-(methylthio)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66554587
tert-Butyl 4-((4-(4-(Methylsulfonyl)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66556121
Propan-2-yl 4-[[4-(4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 66556122
Propan-2-yl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 68385332
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
4-[4-(3-Fluoro-4-methylsulfanylphenyl)-1-hydroxybutyl]piperidine-1-carboxylic acid tert-butyl ester
CID 16036088
Tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794731
4-(4-Fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid
CID 22127928
Tert-butyl 4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 22644000
Tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl]piperidine-1-carboxylate
CID 53727774
Tert-butyl 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate
CID 53939505
tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57050340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (CID 66556297) is tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccc(S(C)(=O)=O)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is RPJXRIPHILGMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FNO5S/c1-24(2,3)31-23(27)26-13-11-17(12-14-26)16-30-19-7-5-18(6-8-19)21-10-9-20(15-22(21)25)32(4,28)29/h9-10,15,17-19H,5-8,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66556297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).