(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H18FNO2 — CID 132851284

IUPAC(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(c2ccccc2F)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C16H18FNO2/c1-15(2,3)18-13(19)11-12(14(18)20)16(11,4)9-7-5-6-8-10(9)17/h5-8,11-12H,1-4H3/t11-,12+,16?
InChIKeyUCSLKJJNHGKHTJ-HBBFGDNQSA-N
MW275.32 g/mol
LogP2.50
Rot. Bonds1

About (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 132851284) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID132851284
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(c2ccccc2F)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C16H18FNO2/c1-15(2,3)18-13(19)11-12(14(18)20)16(11,4)9-7-5-6-8-10(9)17/h5-8,11-12H,1-4H3/t11-,12+,16?
InChIKeyUCSLKJJNHGKHTJ-HBBFGDNQSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.50
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-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 132851284) is (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(c2ccccc2F)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21.
What is the InChIKey of (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is UCSLKJJNHGKHTJ-HBBFGDNQSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-15(2,3)18-13(19)11-12(14(18)20)16(11,4)9-7-5-6-8-10(9)17/h5-8,11-12H,1-4H3/t11-,12+,16?.
What are the key properties of (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 275.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-tert-butyl-6-(2-fluorophenyl)-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 132851284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).