(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C20H22N2O2 — CID 45270095

IUPAC(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2
InChIInChI=1S/C20H22N2O2/c23-20(22-14-13-21-11-9-18(22)10-12-21)24-19-8-4-7-17(15-19)16-5-2-1-3-6-16/h1-8,15,18H,9-14H2
InChIKeyAVUBBCJSYRFMJV-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.63
Rot. Bonds2

About (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 45270095) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID45270095
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2
InChIInChI=1S/C20H22N2O2/c23-20(22-14-13-21-11-9-18(22)10-12-21)24-19-8-4-7-17(15-19)16-5-2-1-3-6-16/h1-8,15,18H,9-14H2
InChIKeyAVUBBCJSYRFMJV-UHFFFAOYSA-N
XLogP3.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 45270095) is (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is O=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2.
What is the InChIKey of (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is AVUBBCJSYRFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(22-14-13-21-11-9-18(22)10-12-21)24-19-8-4-7-17(15-19)16-5-2-1-3-6-16/h1-8,15,18H,9-14H2.
What are the key properties of (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 45270095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).