4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one

C17H21NO2 — CID 175964070

IUPAC4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one
SMILESCC1CC2C(CC(=O)N1C(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C17H21NO2/c1-11-9-13-14(17(13,2)3)10-15(19)18(11)16(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyVPFXFIJXXPXILX-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.11
Rot. Bonds1

About 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one

4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one (PubChem CID 175964070) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one.

Molecular Properties

Compound Name4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one
PubChem CID175964070
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one
SMILESCC1CC2C(CC(=O)N1C(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C17H21NO2/c1-11-9-13-14(17(13,2)3)10-15(19)18(11)16(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyVPFXFIJXXPXILX-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.11
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 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one?
The IUPAC name of 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one (CID 175964070) is 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one.
What is the SMILES notation for 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one?
The canonical SMILES for 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one is CC1CC2C(CC(=O)N1C(=O)c1ccccc1)C2(C)C.
What is the InChIKey of 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one?
The InChIKey is VPFXFIJXXPXILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-9-13-14(17(13,2)3)10-15(19)18(11)16(20)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3.
What are the key properties of 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one?
4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one has a molecular weight of 271.36 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5,8,8-trimethyl-4-azabicyclo[5.1.0]octan-3-one is sourced from PubChem (CID 175964070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).