(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione

C14H15NO2 — CID 101481235

IUPAC(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1[C@@H]2CCC[C@@H](C2)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15NO2/c16-13-10-5-4-6-11(9-10)14(17)15(13)12-7-2-1-3-8-12/h1-3,7-8,10-11H,4-6,9H2/t10-,11+
InChIKeyVVNPTOQNVVAQDK-PHIMTYICSA-N
MW229.28 g/mol
LogP2.37
Rot. Bonds1

About (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione

(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 101481235) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID101481235
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1[C@@H]2CCC[C@@H](C2)C(=O)N1c1ccccc1
InChIInChI=1S/C14H15NO2/c16-13-10-5-4-6-11(9-10)14(17)15(13)12-7-2-1-3-8-12/h1-3,7-8,10-11H,4-6,9H2/t10-,11+
InChIKeyVVNPTOQNVVAQDK-PHIMTYICSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 101481235) is (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione is O=C1[C@@H]2CCC[C@@H](C2)C(=O)N1c1ccccc1.
What is the InChIKey of (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is VVNPTOQNVVAQDK-PHIMTYICSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-10-5-4-6-11(9-10)14(17)15(13)12-7-2-1-3-8-12/h1-3,7-8,10-11H,4-6,9H2/t10-,11+.
What are the key properties of (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 229.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 101481235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).