methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

C13H15ClF3NO3 — CID 53410543

IUPACmethyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccccc2C(F)(F)F)CN1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/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;1H
InChIKeyONFRMYCHLNBQNO-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 53410543) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID53410543
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Namemethyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccccc2C(F)(F)F)CN1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/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;1H
InChIKeyONFRMYCHLNBQNO-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.41
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 (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 46739869
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-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
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-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (CID 53410543) is methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(Oc2ccccc2C(F)(F)F)CN1.Cl.
What is the InChIKey of methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is ONFRMYCHLNBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3.ClH/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;1H.
What are the key properties of methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 325.71 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 53410543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).