8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H25Cl2NO2 — CID 44574708

IUPAC8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2NO2/c28-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)29)30-19-14-15-20(30)17-27(16-19,26(31)32)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17H2,(H,31,32)
InChIKeyUOPDUTKOYLKDSY-UHFFFAOYSA-N
MW466.41 g/mol
LogP6.73
Rot. Bonds5

About 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 44574708) has the molecular formula C27H25Cl2NO2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID44574708
Molecular FormulaC27H25Cl2NO2
Molecular Weight466.41 g/mol
Exact Mass465.13
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2NO2/c28-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)29)30-19-14-15-20(30)17-27(16-19,26(31)32)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17H2,(H,31,32)
InChIKeyUOPDUTKOYLKDSY-UHFFFAOYSA-N
XLogP6.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 44574708) is 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is UOPDUTKOYLKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO2/c28-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)29)30-19-14-15-20(30)17-27(16-19,26(31)32)18-8-2-1-3-9-18/h1-13,19-20,25H,14-17H2,(H,31,32).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 466.41 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 44574708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).