(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

C13H21F2NO2 — CID 167481165

IUPAC(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC(F)F
InChIInChI=1S/C13H21F2NO2/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4/h7-9,11-12H,5-6H2,1-4H3/t7-,8-,9?,11?/m1/s1
InChIKeyGQZYQJUYNZAWPK-BFWVQVCMSA-N
MW261.31 g/mol
LogP2.51
Rot. Bonds4

About (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (PubChem CID 167481165) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
PubChem CID167481165
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC(F)F
InChIInChI=1S/C13H21F2NO2/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4/h7-9,11-12H,5-6H2,1-4H3/t7-,8-,9?,11?/m1/s1
InChIKeyGQZYQJUYNZAWPK-BFWVQVCMSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The IUPAC name of (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (CID 167481165) is (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The canonical SMILES for (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC(F)F.
What is the InChIKey of (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The InChIKey is GQZYQJUYNZAWPK-BFWVQVCMSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4/h7-9,11-12H,5-6H2,1-4H3/t7-,8-,9?,11?/m1/s1.
What are the key properties of (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one has a molecular weight of 261.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is sourced from PubChem (CID 167481165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).