(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid

C14H20F3N3O3 — CID 127046632

IUPAC(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-3-7(2)11(14)12(16)15-6-8-4-9(8)10(15)5-13;3-2(4,5)1(6)7/h7-11H,3-4,6,14H2,1-2H3;(H,6,7)/t7-,8-,9-,10-,11+;/m1./s1
InChIKeyQKWIRXQSMSQMFS-AJPVDBLTSA-N
MW335.33 g/mol
LogP1.36
Rot. Bonds3

About (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid

(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127046632) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127046632
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O.C2HF3O2/c1-3-7(2)11(14)12(16)15-6-8-4-9(8)10(15)5-13;3-2(4,5)1(6)7/h7-11H,3-4,6,14H2,1-2H3;(H,6,7)/t7-,8-,9-,10-,11+;/m1./s1
InChIKeyQKWIRXQSMSQMFS-AJPVDBLTSA-N
XLogP1.36
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,5S)-2-[2-amino-2-(1-methylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321277
(1S,5S)-2-[2-amino-2-(1-methylcyclobutyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321297
(1S,5S)-2-[2-amino-2-(1-methylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321314
(1S,5S)-2-(2-amino-2-cyclohexylacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321560
(1S,5S)-2-(2-amino-2-cyclopentylacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321582
(1S,5S)-2-(2-amino-2-cyclobutylacetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321619
(1S,5S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321656
(1R,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321724
(1R,5R)-2-[(2S)-2-amino-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321741
(1S,5S)-2-[(2S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321749
(1R,5S)-3-[(2S)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321754
(1R,5S)-3-[(2S)-2-amino-3-methylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321777

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 127046632) is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid is CC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QKWIRXQSMSQMFS-AJPVDBLTSA-N. The full InChI is InChI=1S/C12H19N3O.C2HF3O2/c1-3-7(2)11(14)12(16)15-6-8-4-9(8)10(15)5-13;3-2(4,5)1(6)7/h7-11H,3-4,6,14H2,1-2H3;(H,6,7)/t7-,8-,9-,10-,11+;/m1./s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid?
(1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 335.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).