3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C17H17NO3 — CID 64836768

IUPAC3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccccc3C#CCCO)C(=O)C21
InChIInChI=1S/C17H17NO3/c1-17(2)13-14(17)16(21)18(15(13)20)12-9-4-3-7-11(12)8-5-6-10-19/h3-4,7,9,13-14,19H,6,10H2,1-2H3
InChIKeyROFZNMFEWHMVSB-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.57
Rot. Bonds2

About 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836768) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836768
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccccc3C#CCCO)C(=O)C21
InChIInChI=1S/C17H17NO3/c1-17(2)13-14(17)16(21)18(15(13)20)12-9-4-3-7-11(12)8-5-6-10-19/h3-4,7,9,13-14,19H,6,10H2,1-2H3
InChIKeyROFZNMFEWHMVSB-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836768) is 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccccc3C#CCCO)C(=O)C21.
What is the InChIKey of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ROFZNMFEWHMVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(2)13-14(17)16(21)18(15(13)20)12-9-4-3-7-11(12)8-5-6-10-19/h3-4,7,9,13-14,19H,6,10H2,1-2H3.
What are the key properties of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 283.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).