2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid

C29H31NO5 — CID 19797464

IUPAC2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO.C2H2O4/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3-1(4)2(5)6/h1-15,24-27H,16-20H2;(H,3,4)(H,5,6)
InChIKeyUQOMAVBJTKKCKS-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.65
Rot. Bonds6

About 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19797464) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19797464
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO.C2H2O4/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3-1(4)2(5)6/h1-15,24-27H,16-20H2;(H,3,4)(H,5,6)
InChIKeyUQOMAVBJTKKCKS-UHFFFAOYSA-N
XLogP4.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.65
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

(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]benzonitrile;oxalic acid
CID 67695358
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
2-benzhydryl-3-[(2,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797456
2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
CID 139704858
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
CID 139786560
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19797464) is 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid is O=C(O)C(=O)O.c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is UQOMAVBJTKKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO.C2H2O4/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3-1(4)2(5)6/h1-15,24-27H,16-20H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid?
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 473.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19797464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).