tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate

C17H24FNO4S — CID 129270928

IUPACtert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1
InChIInChI=1S/C17H24FNO4S/c1-12-5-7-13(8-6-12)24(21)23-15-9-10-19(11-14(15)18)16(20)22-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,24?/m1/s1
InChIKeyJLTROYJOKTXDDT-JTTBUGBHSA-N
MW357.45 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate (PubChem CID 129270928) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate
PubChem CID129270928
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1
InChIInChI=1S/C17H24FNO4S/c1-12-5-7-13(8-6-12)24(21)23-15-9-10-19(11-14(15)18)16(20)22-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,24?/m1/s1
InChIKeyJLTROYJOKTXDDT-JTTBUGBHSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate (CID 129270928) is tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate is Cc1ccc(S(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate?
The InChIKey is JLTROYJOKTXDDT-JTTBUGBHSA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-12-5-7-13(8-6-12)24(21)23-15-9-10-19(11-14(15)18)16(20)22-17(2,3)4/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,24?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-(4-methylphenyl)sulfinyloxypiperidine-1-carboxylate is sourced from PubChem (CID 129270928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).