(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C14H22F3N3O3 — CID 20806672

IUPAC(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O.C2HF3O2/c1-12(2,3)7-10(14)11(16)15-6-4-5-9(15)8-13;3-2(4,5)1(6)7/h9-10H,4-7,14H2,1-3H3;(H,6,7)/t9-,10-;/m0./s1
InChIKeySVSYNOYLHFNXBB-IYPAPVHQSA-N
MW337.34 g/mol
LogP1.90
Rot. Bonds2

About (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 20806672) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID20806672
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Name(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O.C2HF3O2/c1-12(2,3)7-10(14)11(16)15-6-4-5-9(15)8-13;3-2(4,5)1(6)7/h9-10H,4-7,14H2,1-3H3;(H,6,7)/t9-,10-;/m0./s1
InChIKeySVSYNOYLHFNXBB-IYPAPVHQSA-N
XLogP1.90
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 20806672) is (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)(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-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SVSYNOYLHFNXBB-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H21N3O.C2HF3O2/c1-12(2,3)7-10(14)11(16)15-6-4-5-9(15)8-13;3-2(4,5)1(6)7/h9-10H,4-7,14H2,1-3H3;(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 337.34 g/mol, XLogP of 1.90, 2 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-4,4-dimethylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20806672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).