(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid

C12H12F3NO4 — CID 54584746

IUPAC(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)19-9-5-10(11(17)18)16-6-9/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyQPEDRYJXPUHPDS-UWVGGRQHSA-N
MW291.23 g/mol
LogP1.78
Rot. Bonds4

About (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 54584746) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID54584746
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)19-9-5-10(11(17)18)16-6-9/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyQPEDRYJXPUHPDS-UWVGGRQHSA-N
XLogP1.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pidobenzone
CID 3047843
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic Acid
CID 10131006
(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(S)-N-(2-oxotetrahydrofuran-3-yl)-2-(4-(trifluoromethoxy)phenoxy)acetamide
CID 24179365
CID 54582774
CID 54582774
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,4S)-4-(3-hydroxyphenoxy)pyrrolidine-2-carboxylic acid
CID 54580819
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54581820
(2S,4S)-4-(2-chlorophenoxy)pyrrolidine-2-carboxylic acid
CID 54583760
(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54585716
(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480168

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid (CID 54584746) is (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc(OC(F)(F)F)cc2)CN1.
What is the InChIKey of (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is QPEDRYJXPUHPDS-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)20-8-3-1-7(2-4-8)19-9-5-10(11(17)18)16-6-9/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54584746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).