tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate

C15H20F3NO4 — CID 15380986

IUPACtert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
SMILESCOc1ccc(N[C@@H]([C@@H](O)C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4/c1-14(2,3)23-13(21)11(20)12(15(16,17)18)19-9-5-7-10(22-4)8-6-9/h5-8,11-12,19-20H,1-4H3/t11-,12+/m1/s1
InChIKeyUBXHNCWLFBLMFT-NEPJUHHUSA-N
MW335.32 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate

tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate (PubChem CID 15380986) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
PubChem CID15380986
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Nametert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
SMILESCOc1ccc(N[C@@H]([C@@H](O)C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO4/c1-14(2,3)23-13(21)11(20)12(15(16,17)18)19-9-5-7-10(22-4)8-6-9/h5-8,11-12,19-20H,1-4H3/t11-,12+/m1/s1
InChIKeyUBXHNCWLFBLMFT-NEPJUHHUSA-N
XLogP2.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 102495994
methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
CID 101061953
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
(2R)-2-[(1S)-2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]pent-4-en-1-ol
CID 44543032
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate?
The IUPAC name of tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate (CID 15380986) is tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate?
The canonical SMILES for tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate is COc1ccc(N[C@@H]([C@@H](O)C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate?
The InChIKey is UBXHNCWLFBLMFT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20F3NO4/c1-14(2,3)23-13(21)11(20)12(15(16,17)18)19-9-5-7-10(22-4)8-6-9/h5-8,11-12,19-20H,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate?
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate has a molecular weight of 335.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate is sourced from PubChem (CID 15380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).