2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid

C30H30N2O5 — CID 67695358

IUPAC2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28N2O.C2H2O4/c29-19-24-13-7-8-14-25(24)20-31-28-23-15-17-30(18-16-23)27(28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22;3-1(4)2(5)6/h1-14,23,26-28H,15-18,20H2;(H,3,4)(H,5,6)/t27-,28-;/m1./s1
InChIKeyPZYWORRWFWBHEN-LTRMXRMOSA-N
MW498.58 g/mol
LogP4.53
Rot. Bonds6

About 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid

2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid (PubChem CID 67695358) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
PubChem CID67695358
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28N2O.C2H2O4/c29-19-24-13-7-8-14-25(24)20-31-28-23-15-17-30(18-16-23)27(28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22;3-1(4)2(5)6/h1-14,23,26-28H,15-18,20H2;(H,3,4)(H,5,6)/t27-,28-;/m1./s1
InChIKeyPZYWORRWFWBHEN-LTRMXRMOSA-N
XLogP4.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797456
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
2-(cycloheptyloxymethyl)benzonitrile
CID 61069550
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
CID 139786560
N-[4-[(2-cyanophenyl)methoxy]phenyl]cyclopropanecarboxamide
CID 60522164
2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946569
(2-cyanophenyl)methyl carbamate
CID 66644204
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid?
The IUPAC name of 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid (CID 67695358) is 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid.
What is the SMILES notation for 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid?
The canonical SMILES for 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid is N#Cc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid?
The InChIKey is PZYWORRWFWBHEN-LTRMXRMOSA-N. The full InChI is InChI=1S/C28H28N2O.C2H2O4/c29-19-24-13-7-8-14-25(24)20-31-28-23-15-17-30(18-16-23)27(28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22;3-1(4)2(5)6/h1-14,23,26-28H,15-18,20H2;(H,3,4)(H,5,6)/t27-,28-;/m1./s1.
What are the key properties of 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid?
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid has a molecular weight of 498.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid is sourced from PubChem (CID 67695358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).