(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile

C11H17F2N3O — CID 10377208

IUPAC(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile
SMILESCC(C)[C@H](N)C(=O)N1[C@H](C#N)CC(F)(F)[C@@H]1C
InChIInChI=1S/C11H17F2N3O/c1-6(2)9(15)10(17)16-7(3)11(12,13)4-8(16)5-14/h6-9H,4,15H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyVDXJFUZPHJSXLI-CIUDSAMLSA-N
MW245.27 g/mol
LogP1.12
Rot. Bonds2

About (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile

(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile (PubChem CID 10377208) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile
PubChem CID10377208
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile
SMILESCC(C)[C@H](N)C(=O)N1[C@H](C#N)CC(F)(F)[C@@H]1C
InChIInChI=1S/C11H17F2N3O/c1-6(2)9(15)10(17)16-7(3)11(12,13)4-8(16)5-14/h6-9H,4,15H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyVDXJFUZPHJSXLI-CIUDSAMLSA-N
XLogP1.12
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile (CID 10377208) is (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile is CC(C)[C@H](N)C(=O)N1[C@H](C#N)CC(F)(F)[C@@H]1C.
What is the InChIKey of (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile?
The InChIKey is VDXJFUZPHJSXLI-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-6(2)9(15)10(17)16-7(3)11(12,13)4-8(16)5-14/h6-9H,4,15H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile?
(2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile has a molecular weight of 245.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-amino-3-methylbutanoyl]-4,4-difluoro-5-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).