(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide

C16H26F3N3O3 — CID 170631625

IUPAC(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCC(C)(C)CC(=O)N1CC2C([C@H]1C(N)=O)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C14H24N2O2.C2H2F3NO/c1-13(2,3)6-9(17)16-7-8-10(14(8,4)5)11(16)12(15)18;3-2(4,5)1(6)7/h8,10-11H,6-7H2,1-5H3,(H2,15,18);(H2,6,7)/t8?,10?,11-;/m0./s1
InChIKeyWSKUFEBKJYXYHL-ATMCGTNUSA-N
MW365.40 g/mol
LogP1.42
Rot. Bonds2

About (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide

(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 170631625) has the molecular formula C16H26F3N3O3 and a molecular weight of 365.40 g/mol. Its IUPAC name is (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
PubChem CID170631625
Molecular FormulaC16H26F3N3O3
Molecular Weight365.40 g/mol
Exact Mass365.19
IUPAC Name(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
SMILESCC(C)(C)CC(=O)N1CC2C([C@H]1C(N)=O)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C14H24N2O2.C2H2F3NO/c1-13(2,3)6-9(17)16-7-8-10(14(8,4)5)11(16)12(15)18;3-2(4,5)1(6)7/h8,10-11H,6-7H2,1-5H3,(H2,15,18);(H2,6,7)/t8?,10?,11-;/m0./s1
InChIKeyWSKUFEBKJYXYHL-ATMCGTNUSA-N
XLogP1.42
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide (CID 170631625) is (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide is CC(C)(C)CC(=O)N1CC2C([C@H]1C(N)=O)C2(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is WSKUFEBKJYXYHL-ATMCGTNUSA-N. The full InChI is InChI=1S/C14H24N2O2.C2H2F3NO/c1-13(2,3)6-9(17)16-7-8-10(14(8,4)5)11(16)12(15)18;3-2(4,5)1(6)7/h8,10-11H,6-7H2,1-5H3,(H2,15,18);(H2,6,7)/t8?,10?,11-;/m0./s1.
What are the key properties of (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?
(2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 365.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170631625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).