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

C11H17F3N2O3 — CID 175855281

IUPAC(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-5(2)11-9(12)8-6-3-10-4-7(6)8;3-2(4,5)1(6)7/h5-8,10H,3-4H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8?;
InChIKeyGIWYMXWHXABUCD-PAFGHYSMSA-N
MW282.26 g/mol
LogP0.61
Rot. Bonds2

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

(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175855281) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175855281
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-5(2)11-9(12)8-6-3-10-4-7(6)8;3-2(4,5)1(6)7/h5-8,10H,3-4H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8?;
InChIKeyGIWYMXWHXABUCD-PAFGHYSMSA-N
XLogP0.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175855281) is (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GIWYMXWHXABUCD-PAFGHYSMSA-N. The full InChI is InChI=1S/C9H16N2O.C2HF3O2/c1-5(2)11-9(12)8-6-3-10-4-7(6)8;3-2(4,5)1(6)7/h5-8,10H,3-4H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8?;.
What are the key properties of (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 282.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).