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

C13H15ClF3NO3 — CID 126969437

IUPACmethyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/c1-19-12(18)11-6-10(7-17-11)20-9-4-2-8(3-5-9)13(14,15)16;/h2-5,10-11,17H,6-7H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyMHMGFLNRYDKLQQ-DHXVBOOMSA-N
MW325.71 g/mol
LogP2.41
Rot. Bonds3

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

methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 126969437) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID126969437
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Namemethyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1.Cl
InChIInChI=1S/C13H14F3NO3.ClH/c1-19-12(18)11-6-10(7-17-11)20-9-4-2-8(3-5-9)13(14,15)16;/h2-5,10-11,17H,6-7H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyMHMGFLNRYDKLQQ-DHXVBOOMSA-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 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410561
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410433
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969482
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-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (CID 126969437) is methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is MHMGFLNRYDKLQQ-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H14F3NO3.ClH/c1-19-12(18)11-6-10(7-17-11)20-9-4-2-8(3-5-9)13(14,15)16;/h2-5,10-11,17H,6-7H2,1H3;1H/t10-,11+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-[4-(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 (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 126969437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).