tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate

C23H28FNO3S — CID 68683858

IUPACtert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-16-5-8-18(9-6-16)29-20-10-7-17(24)15-19(20)23(27)11-13-25(14-12-23)21(26)28-22(2,3)4/h5-10,15,27H,11-14H2,1-4H3
InChIKeyKSCGPMQNHJCFTB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68683858) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68683858
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-16-5-8-18(9-6-16)29-20-10-7-17(24)15-19(20)23(27)11-13-25(14-12-23)21(26)28-22(2,3)4/h5-10,15,27H,11-14H2,1-4H3
InChIKeyKSCGPMQNHJCFTB-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 68683858) is tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is Cc1ccc(Sc2ccc(F)cc2C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is KSCGPMQNHJCFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-16-5-8-18(9-6-16)29-20-10-7-17(24)15-19(20)23(27)11-13-25(14-12-23)21(26)28-22(2,3)4/h5-10,15,27H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68683858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).