(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

C30H30F3NO5 — CID 67696189

IUPAC(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1
InChIKeyOATHRNWOORIIHJ-CNZCJKERSA-N
MW541.57 g/mol
LogP5.67
Rot. Bonds6

About (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 67696189) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID67696189
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1
InChIKeyOATHRNWOORIIHJ-CNZCJKERSA-N
XLogP5.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid with MolForge

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Related Compounds

2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
CID 11649732
2-Benzhydryl-3-benzyloxy-1-aza-bicyclo[2.2.2]octane
CID 10317821
2-Benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 10414293
(2S,3R)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10506124
(2R,3R)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553958
3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-(cyclohexyl-phenyl-methyl)-1-aza-bicyclo[2.2.2]octane
CID 19098236
3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-(1,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]octane
CID 19098237
2-Benzhydryl-3-(3,5-difluoro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797413
2-Benzhydryl-3-(2-fluoro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797414
2-Benzhydryl-3-(3-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797420

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 67696189) is (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is OATHRNWOORIIHJ-CNZCJKERSA-N. The full InChI is InChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1.
What are the key properties of (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
(2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 541.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 67696189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).