(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile

C11H17F2N3O — CID 67012230

IUPAC(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile
SMILESCNC(C(=O)[C@@H]1N[C@H](C#N)CC1(F)F)C(C)C
InChIInChI=1S/C11H17F2N3O/c1-6(2)8(15-3)9(17)10-11(12,13)4-7(5-14)16-10/h6-8,10,15-16H,4H2,1-3H3/t7-,8?,10-/m0/s1
InChIKeyBEJVVTKFSQHEMC-OFQRNFBNSA-N
MW245.27 g/mol
LogP0.69
Rot. Bonds4

About (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile

(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 67012230) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile
PubChem CID67012230
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile
SMILESCNC(C(=O)[C@@H]1N[C@H](C#N)CC1(F)F)C(C)C
InChIInChI=1S/C11H17F2N3O/c1-6(2)8(15-3)9(17)10-11(12,13)4-7(5-14)16-10/h6-8,10,15-16H,4H2,1-3H3/t7-,8?,10-/m0/s1
InChIKeyBEJVVTKFSQHEMC-OFQRNFBNSA-N
XLogP0.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile (CID 67012230) is (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile is CNC(C(=O)[C@@H]1N[C@H](C#N)CC1(F)F)C(C)C.
What is the InChIKey of (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BEJVVTKFSQHEMC-OFQRNFBNSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-6(2)8(15-3)9(17)10-11(12,13)4-7(5-14)16-10/h6-8,10,15-16H,4H2,1-3H3/t7-,8?,10-/m0/s1.
What are the key properties of (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile?
(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 245.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67012230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).