(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one

C15H24F3NO2 — CID 167481112

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F
InChIInChI=1S/C15H24F3NO2/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)3/h9-11H,6-8H2,1-5H3/t9-,10?,11?/m1/s1
InChIKeyCYMXHZXPUGAJQJ-KPPDAEKUSA-N
MW307.36 g/mol
LogP3.24
Rot. Bonds4

About (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one (PubChem CID 167481112) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
PubChem CID167481112
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F
InChIInChI=1S/C15H24F3NO2/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)3/h9-11H,6-8H2,1-5H3/t9-,10?,11?/m1/s1
InChIKeyCYMXHZXPUGAJQJ-KPPDAEKUSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?
The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one (CID 167481112) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one.
What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?
The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F.
What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?
The InChIKey is CYMXHZXPUGAJQJ-KPPDAEKUSA-N. The full InChI is InChI=1S/C15H24F3NO2/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)3/h9-11H,6-8H2,1-5H3/t9-,10?,11?/m1/s1.
What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one has a molecular weight of 307.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one is sourced from PubChem (CID 167481112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).