3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H17NO3 — CID 64835873

IUPAC3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCc1ccc(C(=O)CN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-10-4-6-11(7-5-10)14(18)9-17-15(19)12-8-13(12)16(17)20/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyXIBMEWVRNNVIAY-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.83
Rot. Bonds5

About 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835873) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835873
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCc1ccc(C(=O)CN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-10-4-6-11(7-5-10)14(18)9-17-15(19)12-8-13(12)16(17)20/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyXIBMEWVRNNVIAY-UHFFFAOYSA-N
XLogP1.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835873) is 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCc1ccc(C(=O)CN2C(=O)C3CC3C2=O)cc1.
What is the InChIKey of 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XIBMEWVRNNVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-3-10-4-6-11(7-5-10)14(18)9-17-15(19)12-8-13(12)16(17)20/h4-7,12-13H,2-3,8-9H2,1H3.
What are the key properties of 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 271.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-propylphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).