2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C16H23F3N2O3 — CID 166891578

IUPAC2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C=O)C2(C)C
InChIInChI=1S/C16H23F3N2O3/c1-14(2,3)11(20-13(24)16(17,18)19)12(23)21-6-8-10(9(21)7-22)15(8,4)5/h7-11H,6H2,1-5H3,(H,20,24)/t8-,9+,10-,11+/m0/s1
InChIKeyVKISAHOHSXIEJB-ZRUFSTJUSA-N
MW348.37 g/mol
LogP1.76
Rot. Bonds3

About 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 166891578) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID166891578
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C=O)C2(C)C
InChIInChI=1S/C16H23F3N2O3/c1-14(2,3)11(20-13(24)16(17,18)19)12(23)21-6-8-10(9(21)7-22)15(8,4)5/h7-11H,6H2,1-5H3,(H,20,24)/t8-,9+,10-,11+/m0/s1
InChIKeyVKISAHOHSXIEJB-ZRUFSTJUSA-N
XLogP1.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 166891578) is 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C=O)C2(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is VKISAHOHSXIEJB-ZRUFSTJUSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-14(2,3)11(20-13(24)16(17,18)19)12(23)21-6-8-10(9(21)7-22)15(8,4)5/h7-11H,6H2,1-5H3,(H,20,24)/t8-,9+,10-,11+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 348.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 166891578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).