methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

C13H13F4NO3 — CID 46739869

IUPACmethyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cccc(C(F)(F)F)c2F)CN1
InChIInChI=1S/C13H13F4NO3/c1-20-12(19)9-5-7(6-18-9)21-10-4-2-3-8(11(10)14)13(15,16)17/h2-4,7,9,18H,5-6H2,1H3
InChIKeyXWFMUJLDNWIBCI-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.13
Rot. Bonds3

About methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate

methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 46739869) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID46739869
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Namemethyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2cccc(C(F)(F)F)c2F)CN1
InChIInChI=1S/C13H13F4NO3/c1-20-12(19)9-5-7(6-18-9)21-10-4-2-3-8(11(10)14)13(15,16)17/h2-4,7,9,18H,5-6H2,1H3
InChIKeyXWFMUJLDNWIBCI-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
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)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl 4-(2-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate (CID 46739869) is methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2cccc(C(F)(F)F)c2F)CN1.
What is the InChIKey of methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is XWFMUJLDNWIBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-20-12(19)9-5-7(6-18-9)21-10-4-2-3-8(11(10)14)13(15,16)17/h2-4,7,9,18H,5-6H2,1H3.
What are the key properties of methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate?
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 307.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46739869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).