(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C15H20N2O2 — CID 25141050

IUPAC(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILES[11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIInChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3/i1-1
InChIKeyARTYZBLKDXNPKZ-BJUDXGSMSA-N
MW259.34 g/mol
LogP2.27
Rot. Bonds1

About (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 25141050) has the molecular formula C15H20N2O2 and a molecular weight of 259.34 g/mol. Its IUPAC name is (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Name(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID25141050
Molecular FormulaC15H20N2O2
Molecular Weight259.34 g/mol
Exact Mass259.16
IUPAC Name(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILES[11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIInChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3/i1-1
InChIKeyARTYZBLKDXNPKZ-BJUDXGSMSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 25141050) is (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is [11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1.
What is the InChIKey of (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is ARTYZBLKDXNPKZ-BJUDXGSMSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3/i1-1.
What are the key properties of (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
(4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 259.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-(111C)methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 25141050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).