(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H15NO2 — CID 118585899

IUPAC(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3C[C@@]3(C)C2=O)c1
InChIInChI=1S/C14H15NO2/c1-8-4-9(2)6-10(5-8)15-12(16)11-7-14(11,3)13(15)17/h4-6,11H,7H2,1-3H3/t11-,14-/m1/s1
InChIKeyRWLRHGQIQDVQHY-BXUZGUMPSA-N
MW229.28 g/mol
LogP2.20
Rot. Bonds1

About (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 118585899) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID118585899
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3C[C@@]3(C)C2=O)c1
InChIInChI=1S/C14H15NO2/c1-8-4-9(2)6-10(5-8)15-12(16)11-7-14(11,3)13(15)17/h4-6,11H,7H2,1-3H3/t11-,14-/m1/s1
InChIKeyRWLRHGQIQDVQHY-BXUZGUMPSA-N
XLogP2.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.20
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 (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 118585899) is (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C)cc(N2C(=O)[C@H]3C[C@@]3(C)C2=O)c1.
What is the InChIKey of (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is RWLRHGQIQDVQHY-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H15NO2/c1-8-4-9(2)6-10(5-8)15-12(16)11-7-14(11,3)13(15)17/h4-6,11H,7H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 229.28 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3,5-dimethylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 118585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).