(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

C30H33NO5 — CID 67695442

IUPAC(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C28H31NO.C2H2O4/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;3-1(4)2(5)6/h2-15,25-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t27-,28-;/m1./s1
InChIKeyAVWXLMCCIQOPCG-LTRMXRMOSA-N
MW487.60 g/mol
LogP4.96
Rot. Bonds6

About (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 67695442) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID67695442
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C28H31NO.C2H2O4/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;3-1(4)2(5)6/h2-15,25-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t27-,28-;/m1./s1
InChIKeyAVWXLMCCIQOPCG-LTRMXRMOSA-N
XLogP4.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797456
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
CID 67695358
(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-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
CID 139704858
(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
CID 139786560
(3S)-3-[(4-methylphenyl)methoxy]-N-phenylpiperidine-1-carboxamide
CID 93223987

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 67695442) is (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is Cc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is AVWXLMCCIQOPCG-LTRMXRMOSA-N. The full InChI is InChI=1S/C28H31NO.C2H2O4/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;3-1(4)2(5)6/h2-15,25-28H,16-20H2,1H3;(H,3,4)(H,5,6)/t27-,28-;/m1./s1.
What are the key properties of (2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 487.60 g/mol, XLogP of 4.96, 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-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 67695442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).