(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C13H20F3N3O3 — CID 53323108

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12;3-2(4,5)1(6)7/h8-9H,4-6,13H2,1-3H3;(H,6,7)/t8-,9+;/m0./s1
InChIKeyQEUPZPGKNOHRLI-OULXEKPRSA-N
MW323.32 g/mol
LogP1.51
Rot. Bonds1

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 53323108) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID53323108
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19N3O.C2HF3O2/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12;3-2(4,5)1(6)7/h8-9H,4-6,13H2,1-3H3;(H,6,7)/t8-,9+;/m0./s1
InChIKeyQEUPZPGKNOHRLI-OULXEKPRSA-N
XLogP1.51
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-1-[(2S)-2-amino-3,3-dimethyl-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797522
(2S,3R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
CID 127047732
(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127047985
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 25098559
(2R,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 25098589
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 25098591
(2R,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 25098593
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2-cyano-4-fluoropyrrolidine
CID 10036688
(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 20806672
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-ethylpyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 66756976

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 53323108) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QEUPZPGKNOHRLI-OULXEKPRSA-N. The full InChI is InChI=1S/C11H19N3O.C2HF3O2/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12;3-2(4,5)1(6)7/h8-9H,4-6,13H2,1-3H3;(H,6,7)/t8-,9+;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 323.32 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53323108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).