tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate

C16H22F2N2O3S — CID 146551002

IUPACtert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
SMILESC[S@](=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F
InChIInChI=1S/C16H22F2N2O3S/c1-16(2,3)23-15(21)20-7-5-19(6-8-20)13-10-14(24(4)22)12(18)9-11(13)17/h9-10H,5-8H2,1-4H3/t24-/m0/s1
InChIKeyUVMKALXMSORHEO-DEOSSOPVSA-N
MW360.43 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate (PubChem CID 146551002) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
PubChem CID146551002
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC Nametert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
SMILESC[S@](=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F
InChIInChI=1S/C16H22F2N2O3S/c1-16(2,3)23-15(21)20-7-5-19(6-8-20)13-10-14(24(4)22)12(18)9-11(13)17/h9-10H,5-8H2,1-4H3/t24-/m0/s1
InChIKeyUVMKALXMSORHEO-DEOSSOPVSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
CID 175521257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate (CID 146551002) is tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate is C[S@](=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F.
What is the InChIKey of tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UVMKALXMSORHEO-DEOSSOPVSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c1-16(2,3)23-15(21)20-7-5-19(6-8-20)13-10-14(24(4)22)12(18)9-11(13)17/h9-10H,5-8H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146551002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).