ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate

C16H20BrF4NO3S — CID 88994767

IUPACethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@H](F)[C@](N[S@](=O)C(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H20BrF4NO3S/c1-5-25-13(23)12(19)16(14(20)21,22-26(24)15(2,3)4)10-8-9(17)6-7-11(10)18/h6-8,12,14,22H,5H2,1-4H3/t12-,16+,26+/m0/s1
InChIKeyIXIXAGNTJURNFJ-GEFPVJRTSA-N
MW462.30 g/mol
LogP4.00
Rot. Bonds7

About ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate

ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate (PubChem CID 88994767) has the molecular formula C16H20BrF4NO3S and a molecular weight of 462.30 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
PubChem CID88994767
Molecular FormulaC16H20BrF4NO3S
Molecular Weight462.30 g/mol
Exact Mass461.03
IUPAC Nameethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
SMILESCCOC(=O)[C@H](F)[C@](N[S@](=O)C(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H20BrF4NO3S/c1-5-25-13(23)12(19)16(14(20)21,22-26(24)15(2,3)4)10-8-9(17)6-7-11(10)18/h6-8,12,14,22H,5H2,1-4H3/t12-,16+,26+/m0/s1
InChIKeyIXIXAGNTJURNFJ-GEFPVJRTSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate with MolForge

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Related Compounds

ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
CID 58995700
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate?
The IUPAC name of ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate (CID 88994767) is ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate is CCOC(=O)[C@H](F)[C@](N[S@](=O)C(C)(C)C)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate?
The InChIKey is IXIXAGNTJURNFJ-GEFPVJRTSA-N. The full InChI is InChI=1S/C16H20BrF4NO3S/c1-5-25-13(23)12(19)16(14(20)21,22-26(24)15(2,3)4)10-8-9(17)6-7-11(10)18/h6-8,12,14,22H,5H2,1-4H3/t12-,16+,26+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate?
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate has a molecular weight of 462.30 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate is sourced from PubChem (CID 88994767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).