tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

C26H35FN2O3S — CID 178149905

IUPACtert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCSc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H35FN2O3S/c1-18-7-8-20(15-23(18)27)24(31-21-9-11-22(33-6)12-10-21)17-28-13-14-29(19(2)16-28)25(30)32-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24?/m1/s1
InChIKeyGKGQBCXXAZQAMV-PHSANKKPSA-N
MW474.64 g/mol
LogP5.92
Rot. Bonds6

About tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149905) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149905
Molecular FormulaC26H35FN2O3S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC Nametert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCSc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H35FN2O3S/c1-18-7-8-20(15-23(18)27)24(31-21-9-11-22(33-6)12-10-21)17-28-13-14-29(19(2)16-28)25(30)32-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24?/m1/s1
InChIKeyGKGQBCXXAZQAMV-PHSANKKPSA-N
XLogP5.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (CID 178149905) is tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is CSc1ccc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GKGQBCXXAZQAMV-PHSANKKPSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-18-7-8-20(15-23(18)27)24(31-21-9-11-22(33-6)12-10-21)17-28-13-14-29(19(2)16-28)25(30)32-26(3,4)5/h7-12,15,19,24H,13-14,16-17H2,1-6H3/t19-,24?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 474.64 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).