1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one

C15H21F6NO2 — CID 167482056

IUPAC1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one
SMILESCC(CC(=O)N1C[C@@H]2[C@H](C1)C2(C(F)(F)F)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C15H21F6NO2/c1-8(24-12(2,3)4)5-11(23)22-6-9-10(7-22)13(9,14(16,17)18)15(19,20)21/h8-10H,5-7H2,1-4H3/t8?,9-,10+
InChIKeyNUEOLBUQFWYCII-PBINXNQUSA-N
MW361.33 g/mol
LogP3.78
Rot. Bonds3

About 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one

1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one (PubChem CID 167482056) has the molecular formula C15H21F6NO2 and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one
PubChem CID167482056
Molecular FormulaC15H21F6NO2
Molecular Weight361.33 g/mol
Exact Mass361.15
IUPAC Name1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one
SMILESCC(CC(=O)N1C[C@@H]2[C@H](C1)C2(C(F)(F)F)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C15H21F6NO2/c1-8(24-12(2,3)4)5-11(23)22-6-9-10(7-22)13(9,14(16,17)18)15(19,20)21/h8-10H,5-7H2,1-4H3/t8?,9-,10+
InChIKeyNUEOLBUQFWYCII-PBINXNQUSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one with MolForge

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Related Compounds

CID 167522281
CID 167522281
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide
CID 167482337
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
CID 167481022
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(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 167481429
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 159070558
(5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 169306082
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 124643598
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The IUPAC name of 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one (CID 167482056) is 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one.
What is the SMILES notation for 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The canonical SMILES for 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one is CC(CC(=O)N1C[C@@H]2[C@H](C1)C2(C(F)(F)F)C(F)(F)F)OC(C)(C)C.
What is the InChIKey of 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
The InChIKey is NUEOLBUQFWYCII-PBINXNQUSA-N. The full InChI is InChI=1S/C15H21F6NO2/c1-8(24-12(2,3)4)5-11(23)22-6-9-10(7-22)13(9,14(16,17)18)15(19,20)21/h8-10H,5-7H2,1-4H3/t8?,9-,10+.
What are the key properties of 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one?
1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one has a molecular weight of 361.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one is sourced from PubChem (CID 167482056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).