tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate

C17H24FNO5S — CID 57445556

IUPACtert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-7-5-17(21,6-8-19)12-9-13(18)11-14(10-12)25(4,22)23/h9-11,21H,5-8H2,1-4H3
InChIKeyCYGUITRZXNWHBB-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 57445556) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID57445556
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2cc(F)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-7-5-17(21,6-8-19)12-9-13(18)11-14(10-12)25(4,22)23/h9-11,21H,5-8H2,1-4H3
InChIKeyCYGUITRZXNWHBB-UHFFFAOYSA-N
XLogP2.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate (CID 57445556) is tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2cc(F)cc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is CYGUITRZXNWHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-7-5-17(21,6-8-19)12-9-13(18)11-14(10-12)25(4,22)23/h9-11,21H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-5-methylsulfonylphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 57445556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).