(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

C11H17F2N3O — CID 122194796

IUPAC(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C11H17F2N3O/c1-3-7(2)9(15)10(17)16-6-11(12,13)4-8(16)5-14/h7-9H,3-4,6,15H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyFGXCQYPLGGTWJZ-VGMNWLOBSA-N
MW245.27 g/mol
LogP1.12
Rot. Bonds3

About (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 122194796) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID122194796
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C11H17F2N3O/c1-3-7(2)9(15)10(17)16-6-11(12,13)4-8(16)5-14/h7-9H,3-4,6,15H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyFGXCQYPLGGTWJZ-VGMNWLOBSA-N
XLogP1.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (CID 122194796) is (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is CC[C@@H](C)[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is FGXCQYPLGGTWJZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-3-7(2)9(15)10(17)16-6-11(12,13)4-8(16)5-14/h7-9H,3-4,6,15H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 245.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 122194796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).