4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate

C20H21FNO5S- — CID 22127927

IUPAC4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24)/p-1
InChIKeyYMCJXINTWKLCSD-UHFFFAOYSA-M
MW406.46 g/mol
LogP1.95
Rot. Bonds5

About 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate

4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate (PubChem CID 22127927) has the molecular formula C20H21FNO5S- and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate
PubChem CID22127927
Molecular FormulaC20H21FNO5S-
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Name4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24)/p-1
InChIKeyYMCJXINTWKLCSD-UHFFFAOYSA-M
XLogP1.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Propan-2-yl 4-[[4-(4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 66556122
tert-Butyl 4-((4-(2-Fluoro-4-(methylsulfonyl)phenyl)cyclohexyloxy)methyl)piperidine-1-carboxylate
CID 66556297
Propan-2-yl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 68385332
Methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
CID 118219106
1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100952
1-(4-(((4-Fluorobenzyl)oxy)methyl)piperidin-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 71784886
(R)-4-(p-ethylphenylsulfonyl)-2-(p-fluorophenyl)morpholine
CID 93690492
Benzyl 4-(tosyloxy)piperidine-1-carboxylate
CID 332212
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949523
N-(isochroman-3-ylmethyl)-N-methyl-3-(phenylsulfonyl)propanamide
CID 91626580
3-(p-mesylphenyl)-1-[(R)-2-phenyl-4-morpholinyl]-1-propanone
CID 100698965

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate?
The IUPAC name of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate (CID 22127927) is 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(COC2CN(C(=O)[O-])CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate?
The InChIKey is YMCJXINTWKLCSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24)/p-1.
What are the key properties of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate?
4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22127927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).