(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C14H23F3N2O3 — CID 131736110

IUPAC(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O.C2HF3O2/c1-12(2,3)4-5-13-11(15)10-7-8-6-9(8)14-10;3-2(4,5)1(6)7/h8-10,14H,4-7H2,1-3H3,(H,13,15);(H,6,7)/t8-,9-,10+;/m1./s1
InChIKeyHBGIFUJQHIJPLR-RIHXGJNQSA-N
MW324.34 g/mol
LogP1.92
Rot. Bonds3

About (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131736110) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131736110
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O.C2HF3O2/c1-12(2,3)4-5-13-11(15)10-7-8-6-9(8)14-10;3-2(4,5)1(6)7/h8-10,14H,4-7H2,1-3H3,(H,13,15);(H,6,7)/t8-,9-,10+;/m1./s1
InChIKeyHBGIFUJQHIJPLR-RIHXGJNQSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 131736110) is (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBGIFUJQHIJPLR-RIHXGJNQSA-N. The full InChI is InChI=1S/C12H22N2O.C2HF3O2/c1-12(2,3)4-5-13-11(15)10-7-8-6-9(8)14-10;3-2(4,5)1(6)7/h8-10,14H,4-7H2,1-3H3,(H,13,15);(H,6,7)/t8-,9-,10+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 324.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(3,3-dimethylbutyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).