tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C24H30FNO5S — CID 24993712

IUPACtert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc2)CC1
InChIInChI=1S/C24H30FNO5S/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/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyCLOXGMOGAHNFRE-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 24993712) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID24993712
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc2)CC1
InChIInChI=1S/C24H30FNO5S/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/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyCLOXGMOGAHNFRE-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 ≤ 500463.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 24993712) is tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]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)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is CLOXGMOGAHNFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/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/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 463.57 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)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24993712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).