(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid

C20H20F3NO6 — CID 70454092

IUPAC(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H]1CN(Cc2ccccc2)C[C@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2.C2H2O4/c19-18(20,21)14-7-4-8-15(9-14)24-17-12-22(11-16(17)23)10-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-9,16-17,23H,10-12H2;(H,3,4)(H,5,6)/t16-,17-;/m1./s1
InChIKeyYOVYVWUZPUTOSI-GBNZRNLASA-N
MW427.38 g/mol
LogP2.49
Rot. Bonds4

About (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid

(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid (PubChem CID 70454092) has the molecular formula C20H20F3NO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
PubChem CID70454092
Molecular FormulaC20H20F3NO6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H]1CN(Cc2ccccc2)C[C@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2.C2H2O4/c19-18(20,21)14-7-4-8-15(9-14)24-17-12-22(11-16(17)23)10-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-9,16-17,23H,10-12H2;(H,3,4)(H,5,6)/t16-,17-;/m1./s1
InChIKeyYOVYVWUZPUTOSI-GBNZRNLASA-N
XLogP2.49
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(3R,5S)-1-benzyl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56859409
(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
CID 67885896
2-[4-[(3R,4R)-4-hydroxy-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrrolidin-3-yl]oxyphenyl]acetic acid
CID 155988676
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
2-amino-1-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethanone
CID 67479763
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
2-amino-N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]acetamide
CID 110155534
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid?
The IUPAC name of (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid (CID 70454092) is (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid?
The canonical SMILES for (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid is O=C(O)C(=O)O.O[C@@H]1CN(Cc2ccccc2)C[C@H]1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid?
The InChIKey is YOVYVWUZPUTOSI-GBNZRNLASA-N. The full InChI is InChI=1S/C18H18F3NO2.C2H2O4/c19-18(20,21)14-7-4-8-15(9-14)24-17-12-22(11-16(17)23)10-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-9,16-17,23H,10-12H2;(H,3,4)(H,5,6)/t16-,17-;/m1./s1.
What are the key properties of (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid?
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid has a molecular weight of 427.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid is sourced from PubChem (CID 70454092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).