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

C29H30ClNO5 — CID 67857623

IUPAC(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESClc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H28ClNO.C2H2O4/c28-24-13-11-20(12-14-24)19-30-27-23-15-17-29(18-16-23)26(27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,23,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1
InChIKeyJIRMHQREMQVRNF-CNZCJKERSA-N
MW508.01 g/mol
LogP5.31
Rot. Bonds6

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

(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 67857623) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID67857623
Molecular FormulaC29H30ClNO5
Molecular Weight508.01 g/mol
Exact Mass507.18
IUPAC Name(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESClc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H28ClNO.C2H2O4/c28-24-13-11-20(12-14-24)19-30-27-23-15-17-29(18-16-23)26(27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,23,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1
InChIKeyJIRMHQREMQVRNF-CNZCJKERSA-N
XLogP5.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.31
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-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
(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-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
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol
CID 139786568
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 (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 67857623) is (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is Clc1ccc(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-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is JIRMHQREMQVRNF-CNZCJKERSA-N. The full InChI is InChI=1S/C27H28ClNO.C2H2O4/c28-24-13-11-20(12-14-24)19-30-27-23-15-17-29(18-16-23)26(27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,23,25-27H,15-19H2;(H,3,4)(H,5,6)/t26-,27-;/m1./s1.
What are the key properties of (2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 508.01 g/mol, XLogP of 5.31, 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-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 67857623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).