propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

C23H28FNO5S — CID 24994031

IUPACpropan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1
InChIInChI=1S/C23H28FNO5S/c1-16(2)30-23(26)25-12-10-17(11-13-25)15-29-22-9-6-19(14-21(22)24)18-4-7-20(8-5-18)31(3,27)28/h4-9,14,16-17H,10-13,15H2,1-3H3
InChIKeyXYIURWHQPWLSOF-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.53
Rot. Bonds6

About propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 24994031) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID24994031
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Namepropan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1
InChIInChI=1S/C23H28FNO5S/c1-16(2)30-23(26)25-12-10-17(11-13-25)15-29-22-9-6-19(14-21(22)24)18-4-7-20(8-5-18)31(3,27)28/h4-9,14,16-17H,10-13,15H2,1-3H3
InChIKeyXYIURWHQPWLSOF-UHFFFAOYSA-N
XLogP4.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-[3-(3-fluoro-4-methanesulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 16733804
Tert-butyl 2-[3-(2-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 71491707
Tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 76683707
Tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683709
Propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683814
2,2-Dimethylpropyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251500
(1-Methylcyclopropyl) 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251501
Cyclopentyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251511
Propan-2-yl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251528
(1,1-Dioxothian-4-yl)-[3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone
CID 155297794
[3-(4-Fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155297837
Tert-butyl 2-[3-(4-methylsulfonylphenoxy)propyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 145967680

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate (CID 24994031) is propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XYIURWHQPWLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-16(2)30-23(26)25-12-10-17(11-13-25)15-29-22-9-6-19(14-21(22)24)18-4-7-20(8-5-18)31(3,27)28/h4-9,14,16-17H,10-13,15H2,1-3H3.
What are the key properties of propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24994031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).