tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate

C16H22FNO3S — CID 11695564

IUPACtert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO3S/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)22(20)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyFILZCKMIMFXVLO-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate (PubChem CID 11695564) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
PubChem CID11695564
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO3S/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)22(20)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3
InChIKeyFILZCKMIMFXVLO-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate (CID 11695564) is tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate?
The InChIKey is FILZCKMIMFXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)22(20)13-6-4-12(17)5-7-13/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 11695564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).