ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate

C19H26F4O4S — CID 160807883

IUPACethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
SMILESCCOC(=O)[C@H](OCC(F)(F)F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C19H26F4O4S/c1-6-26-16(24)15(27-11-19(21,22)23)18(5,12-28(25)17(2,3)4)13-9-7-8-10-14(13)20/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,28-/m0/s1
InChIKeyUBZPGEOGFHSRMA-GZJQFRAZSA-N
MW426.47 g/mol
LogP4.14
Rot. Bonds8

About ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate

ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate (PubChem CID 160807883) has the molecular formula C19H26F4O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
PubChem CID160807883
Molecular FormulaC19H26F4O4S
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Nameethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
SMILESCCOC(=O)[C@H](OCC(F)(F)F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C19H26F4O4S/c1-6-26-16(24)15(27-11-19(21,22)23)18(5,12-28(25)17(2,3)4)13-9-7-8-10-14(13)20/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,28-/m0/s1
InChIKeyUBZPGEOGFHSRMA-GZJQFRAZSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate with MolForge

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Related Compounds

ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
CID 161434972
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
CID 147482868
(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
CID 147537603
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(R)-N-[(2R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815832
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815826
(R)-2-methyl-N-[(2R,3R,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide;(R)-2-methyl-N-[(2R,3R,4S)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide
CID 158759683
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-propylpentanoate
CID 115997209
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate?
The IUPAC name of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate (CID 160807883) is ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate.
What is the SMILES notation for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate?
The canonical SMILES for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate is CCOC(=O)[C@H](OCC(F)(F)F)[C@](C)(C[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate?
The InChIKey is UBZPGEOGFHSRMA-GZJQFRAZSA-N. The full InChI is InChI=1S/C19H26F4O4S/c1-6-26-16(24)15(27-11-19(21,22)23)18(5,12-28(25)17(2,3)4)13-9-7-8-10-14(13)20/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,28-/m0/s1.
What are the key properties of ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate?
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate has a molecular weight of 426.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate is sourced from PubChem (CID 160807883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).