(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C13H19F4N3O3 — CID 69353002

IUPAC(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)[C@@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18FN3O.C2HF3O2/c1-3-7(2)10(14)11(16)15-5-4-8(12)9(15)6-13;3-2(4,5)1(6)7/h7-10H,3-5,14H2,1-2H3;(H,6,7)/t7-,8+,9-,10-;/m0./s1
InChIKeyQNLDXWADINIURY-KHTMYQNFSA-N
MW341.31 g/mol
LogP1.46
Rot. Bonds3

About (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69353002) has the molecular formula C13H19F4N3O3 and a molecular weight of 341.31 g/mol. Its IUPAC name is (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID69353002
Molecular FormulaC13H19F4N3O3
Molecular Weight341.31 g/mol
Exact Mass341.14
IUPAC Name(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)[C@@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18FN3O.C2HF3O2/c1-3-7(2)10(14)11(16)15-5-4-8(12)9(15)6-13;3-2(4,5)1(6)7/h7-10H,3-5,14H2,1-2H3;(H,6,7)/t7-,8+,9-,10-;/m0./s1
InChIKeyQNLDXWADINIURY-KHTMYQNFSA-N
XLogP1.46
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-((2S,3S)-2-amino-3-methylpentanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9859384
(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069363
(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 122194796
(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
(2S,4R)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 122194795
(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
(2S,4S)-1-[(2R,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 25099068

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 69353002) is (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)[C@@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QNLDXWADINIURY-KHTMYQNFSA-N. The full InChI is InChI=1S/C11H18FN3O.C2HF3O2/c1-3-7(2)10(14)11(16)15-5-4-8(12)9(15)6-13;3-2(4,5)1(6)7/h7-10H,3-5,14H2,1-2H3;(H,6,7)/t7-,8+,9-,10-;/m0./s1.
What are the key properties of (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 341.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-3-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69353002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).