tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate

C17H21BrF3NO3 — CID 155620819

IUPACtert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrF3NO3/c1-10-13(7-8-22(10)15(23)25-16(2,3)4)24-14-9-11(17(19,20)21)5-6-12(14)18/h5-6,9-10,13H,7-8H2,1-4H3/t10-,13+/m1/s1
InChIKeyFNZBOYMCBSGILL-MFKMUULPSA-N
MW424.26 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate (PubChem CID 155620819) has the molecular formula C17H21BrF3NO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate
PubChem CID155620819
Molecular FormulaC17H21BrF3NO3
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Nametert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrF3NO3/c1-10-13(7-8-22(10)15(23)25-16(2,3)4)24-14-9-11(17(19,20)21)5-6-12(14)18/h5-6,9-10,13H,7-8H2,1-4H3/t10-,13+/m1/s1
InChIKeyFNZBOYMCBSGILL-MFKMUULPSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate (CID 155620819) is tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is FNZBOYMCBSGILL-MFKMUULPSA-N. The full InChI is InChI=1S/C17H21BrF3NO3/c1-10-13(7-8-22(10)15(23)25-16(2,3)4)24-14-9-11(17(19,20)21)5-6-12(14)18/h5-6,9-10,13H,7-8H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 424.26 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155620819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).