(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

C13H21F3N2O3 — CID 175855213

IUPAC(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-11(2,3)13(4)10(14)9-7-5-12-6-8(7)9;3-2(4,5)1(6)7/h7-9,12H,5-6H2,1-4H3;(H,6,7)/t7-,8+,9?;
InChIKeyRGHSYIUROXJKJD-VMNZFRLGSA-N
MW310.32 g/mol
LogP1.34
Rot. Bonds1

About (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175855213) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175855213
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-11(2,3)13(4)10(14)9-7-5-12-6-8(7)9;3-2(4,5)1(6)7/h7-9,12H,5-6H2,1-4H3;(H,6,7)/t7-,8+,9?;
InChIKeyRGHSYIUROXJKJD-VMNZFRLGSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175855213) is (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RGHSYIUROXJKJD-VMNZFRLGSA-N. The full InChI is InChI=1S/C11H20N2O.C2HF3O2/c1-11(2,3)13(4)10(14)9-7-5-12-6-8(7)9;3-2(4,5)1(6)7/h7-9,12H,5-6H2,1-4H3;(H,6,7)/t7-,8+,9?;.
What are the key properties of (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 310.32 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).