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

C24H30FNO3S — CID 68682546

IUPACtert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C)c(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H30FNO3S/c1-16-6-8-21(30-20-9-7-18(25)15-17(20)2)19(14-16)24(28)10-12-26(13-11-24)22(27)29-23(3,4)5/h6-9,14-15,28H,10-13H2,1-5H3
InChIKeyADWUUAPFMVXJFQ-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.81
Rot. Bonds3

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

tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 68682546) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID68682546
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Nametert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1ccc(Sc2ccc(F)cc2C)c(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H30FNO3S/c1-16-6-8-21(30-20-9-7-18(25)15-17(20)2)19(14-16)24(28)10-12-26(13-11-24)22(27)29-23(3,4)5/h6-9,14-15,28H,10-13H2,1-5H3
InChIKeyADWUUAPFMVXJFQ-UHFFFAOYSA-N
XLogP5.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 68682546) is tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate is Cc1ccc(Sc2ccc(F)cc2C)c(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is ADWUUAPFMVXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c1-16-6-8-21(30-20-9-7-18(25)15-17(20)2)19(14-16)24(28)10-12-26(13-11-24)22(27)29-23(3,4)5/h6-9,14-15,28H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68682546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).