methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

C13H14F3NO3 — CID 98006342

IUPACmethyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C13H14F3NO3/c1-19-12(18)10-6-8(7-17-10)20-11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyXLLHBZJSDJWEIK-PSASIEDQSA-N
MW289.25 g/mol
LogP1.99
Rot. Bonds3

About methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 98006342) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID98006342
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namemethyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C13H14F3NO3/c1-19-12(18)10-6-8(7-17-10)20-11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyXLLHBZJSDJWEIK-PSASIEDQSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 46739869
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl 4-(2-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate (CID 98006342) is methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccccc2C(F)(F)F)CN1.
What is the InChIKey of methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is XLLHBZJSDJWEIK-PSASIEDQSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-19-12(18)10-6-8(7-17-10)20-11-5-3-2-4-9(11)13(14,15)16/h2-5,8,10,17H,6-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).