8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

C13H14N2O2 — CID 53484443

IUPAC8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1NC(=O)C2CCC1N2Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-7-11(13(17)14-12)15(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
InChIKeyZGVXGJXYJSNHAQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.68
Rot. Bonds2

About 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione (PubChem CID 53484443) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
PubChem CID53484443
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1NC(=O)C2CCC1N2Cc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-12-10-6-7-11(13(17)14-12)15(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
InChIKeyZGVXGJXYJSNHAQ-UHFFFAOYSA-N
XLogP0.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-one
CID 10680204
(6S)-9-benzyl-9-azabicyclo[4.2.1]nonan-2-one
CID 139445237
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
(4aR,7aS)-1-benzyl-2-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 10611381
(5S)-1,5-dibenzyl-2-phenylimidazolidin-4-one
CID 12013114
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
1-benzyl-5-chloro-1,3-diazinane-2,4-dione
CID 78209180
(1R,3S,6R,8S)-2-benzyl-2,7-diazatricyclo[4.4.0.03,8]decane
CID 124677901
8-benzyl-2,4-bis(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 71845911
8'-benzylspiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]
CID 85186782

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione (CID 53484443) is 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione is O=C1NC(=O)C2CCC1N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ZGVXGJXYJSNHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-10-6-7-11(13(17)14-12)15(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17).
What are the key properties of 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione?
8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 230.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 53484443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).