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

C10H15F2N3O — CID 154590815

IUPAC(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(C)[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C10H15F2N3O/c1-6(2)8(14)9(16)15-5-10(11,12)3-7(15)4-13/h6-8H,3,5,14H2,1-2H3/t7-,8+/m0/s1
InChIKeyLOBGIWQKYYGGEE-JGVFFNPUSA-N
MW231.25 g/mol
LogP0.73
Rot. Bonds2

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

(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 154590815) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID154590815
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(C)[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C10H15F2N3O/c1-6(2)8(14)9(16)15-5-10(11,12)3-7(15)4-13/h6-8H,3,5,14H2,1-2H3/t7-,8+/m0/s1
InChIKeyLOBGIWQKYYGGEE-JGVFFNPUSA-N
XLogP0.73
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (CID 154590815) is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is CC(C)[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is LOBGIWQKYYGGEE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-6(2)8(14)9(16)15-5-10(11,12)3-7(15)4-13/h6-8H,3,5,14H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 154590815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).