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

C13H21F3N2O3 — CID 175855139

IUPAC(1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)C1(C)[C@@H]2CNC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-10(2,3)13-9(14)11(4)7-5-12-6-8(7)11;3-2(4,5)1(6)7/h7-8,12H,5-6H2,1-4H3,(H,13,14);(H,6,7)/t7-,8+,11?;
InChIKeyKPEDDGOLXAVNBT-MXIKKAKFSA-N
MW310.32 g/mol
LogP1.39
Rot. Bonds1

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

(1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175855139) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175855139
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)C1(C)[C@@H]2CNC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-10(2,3)13-9(14)11(4)7-5-12-6-8(7)11;3-2(4,5)1(6)7/h7-8,12H,5-6H2,1-4H3,(H,13,14);(H,6,7)/t7-,8+,11?;
InChIKeyKPEDDGOLXAVNBT-MXIKKAKFSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-N,N-diethyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 137360483
1,2-Diethyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 137362400
4-Ethyl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155226429
(1R,5S)-N-tert-butyl-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175855213
2,2,2-trifluoroacetic acid;(1R,5S)-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 175855243
(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175855253
(1R,5S)-N-propan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175855281
(1R,5S)-N-methyl-N-(1-methylcyclopropyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175855289
2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 175855300
(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175855309
3-Azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175860939
N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 175873722

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175855139) is (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)C1(C)[C@@H]2CNC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPEDDGOLXAVNBT-MXIKKAKFSA-N. The full InChI is InChI=1S/C11H20N2O.C2HF3O2/c1-10(2,3)13-9(14)11(4)7-5-12-6-8(7)11;3-2(4,5)1(6)7/h7-8,12H,5-6H2,1-4H3,(H,13,14);(H,6,7)/t7-,8+,11?;.
What are the key properties of (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1S,5R)-N-tert-butyl-6-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 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-tert-butyl-6-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).