1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid

C20H22N2O2 — CID 69447601

IUPAC1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid
SMILESO=C(O)N(c1ccccc1-c1ccccc1)C12CCN(CC1)CC2
InChIInChI=1S/C20H22N2O2/c23-19(24)22(20-10-13-21(14-11-20)15-12-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyBUEIKTSDXWEYJI-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.08
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid

1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid (PubChem CID 69447601) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid
PubChem CID69447601
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid
SMILESO=C(O)N(c1ccccc1-c1ccccc1)C12CCN(CC1)CC2
InChIInChI=1S/C20H22N2O2/c23-19(24)22(20-10-13-21(14-11-20)15-12-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyBUEIKTSDXWEYJI-UHFFFAOYSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid (CID 69447601) is 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid is O=C(O)N(c1ccccc1-c1ccccc1)C12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid?
The InChIKey is BUEIKTSDXWEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19(24)22(20-10-13-21(14-11-20)15-12-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid?
1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid has a molecular weight of 322.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 69447601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).