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

C17H21NO3 — CID 64836273

IUPAC3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(C(O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C17H21NO3/c1-9-5-6-11(10(2)7-9)12(19)8-18-15(20)13-14(16(18)21)17(13,3)4/h5-7,12-14,19H,8H2,1-4H3
InChIKeyFUZQQBSBUKVQHH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.98
Rot. Bonds3

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

3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836273) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836273
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1ccc(C(O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C17H21NO3/c1-9-5-6-11(10(2)7-9)12(19)8-18-15(20)13-14(16(18)21)17(13,3)4/h5-7,12-14,19H,8H2,1-4H3
InChIKeyFUZQQBSBUKVQHH-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.98
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-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836273) is 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccc(C(O)CN2C(=O)C3C(C2=O)C3(C)C)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FUZQQBSBUKVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-9-5-6-11(10(2)7-9)12(19)8-18-15(20)13-14(16(18)21)17(13,3)4/h5-7,12-14,19H,8H2,1-4H3.
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 287.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).