(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C15H24F3N3O3 — CID 66756976

IUPAC(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N3O.C2HF3O2/c1-4-10-5-6-11(8-14)16(10)13(17)12(15)7-9(2)3;3-2(4,5)1(6)7/h9-12H,4-7,15H2,1-3H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyUSCCCKSJTZTCSO-LFELFHSZSA-N
MW351.37 g/mol
LogP2.29
Rot. Bonds4

About (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66756976) has the molecular formula C15H24F3N3O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66756976
Molecular FormulaC15H24F3N3O3
Molecular Weight351.37 g/mol
Exact Mass351.18
IUPAC Name(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N3O.C2HF3O2/c1-4-10-5-6-11(8-14)16(10)13(17)12(15)7-9(2)3;3-2(4,5)1(6)7/h9-12H,4-7,15H2,1-3H3;(H,6,7)/t10-,11-,12-;/m0./s1
InChIKeyUSCCCKSJTZTCSO-LFELFHSZSA-N
XLogP2.29
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 122194796
(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
(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
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 53323108
(1S,5S)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321698
(1S,5R)-2-[(2S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321806
(1R,5R)-2-[(2S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44321810

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 66756976) is (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is USCCCKSJTZTCSO-LFELFHSZSA-N. The full InChI is InChI=1S/C13H23N3O.C2HF3O2/c1-4-10-5-6-11(8-14)16(10)13(17)12(15)7-9(2)3;3-2(4,5)1(6)7/h9-12H,4-7,15H2,1-3H3;(H,6,7)/t10-,11-,12-;/m0./s1.
What are the key properties of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 351.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66756976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).