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

C15H17NO3 — CID 64836679

IUPAC3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(CCO)cc3)C(=O)C21
InChIInChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10-5-3-9(4-6-10)7-8-17/h3-6,11-12,17H,7-8H2,1-2H3
InChIKeyJQAXQUNSCSZJBD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.37
Rot. Bonds3

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

3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836679) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836679
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(CCO)cc3)C(=O)C21
InChIInChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10-5-3-9(4-6-10)7-8-17/h3-6,11-12,17H,7-8H2,1-2H3
InChIKeyJQAXQUNSCSZJBD-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
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-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836679) is 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccc(CCO)cc3)C(=O)C21.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is JQAXQUNSCSZJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)11-12(15)14(19)16(13(11)18)10-5-3-9(4-6-10)7-8-17/h3-6,11-12,17H,7-8H2,1-2H3.
What are the key properties of 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 259.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).