(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide

About (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide (PubChem CID 167522200) has the molecular formula C21H39F3N2O5 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound Name	(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide
PubChem CID	167522200
Molecular Formula	C21H39F3N2O5
Molecular Weight	456.55 g/mol
Exact Mass	456.28
IUPAC Name	(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide
SMILES	CC.CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.O=CO
InChI	InChI=1S/C15H27NO2.C3H4F3NO.C2H6.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;1-7-2(8)3(4,5)6;1-2;2-1-3/h10-12H,7-9H2,1-6H3;1H3,(H,7,8);1-2H3;1H,(H,2,3)/t10-,11?,12?;;;/m1.../s1
InChIKey	NSYNCQCACCWFIH-UYRCGDKNSA-N
XLogP	3.72
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide (CID 167522200) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide is CC.CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.O=CO.

What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide?

The InChIKey is NSYNCQCACCWFIH-UYRCGDKNSA-N. The full InChI is InChI=1S/C15H27NO2.C3H4F3NO.C2H6.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;1-7-2(8)3(4,5)6;1-2;2-1-3/h10-12H,7-9H2,1-6H3;1H3,(H,7,8);1-2H3;1H,(H,2,3)/t10-,11?,12?;;;/m1.../s1.

What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide?

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide has a molecular weight of 456.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;ethane;formic acid;2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 167522200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).