(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

C8H11F2N3O — CID 135130204

IUPAC(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESC[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C8H11F2N3O/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11/h5-6H,2,4,12H2,1H3/t5-,6+/m1/s1
InChIKeyDPZONGOZLCJQOW-RITPCOANSA-N
MW203.19 g/mol
LogP0.09
Rot. Bonds1

About (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 135130204) has the molecular formula C8H11F2N3O and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID135130204
Molecular FormulaC8H11F2N3O
Molecular Weight203.19 g/mol
Exact Mass203.09
IUPAC Name(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESC[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C8H11F2N3O/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11/h5-6H,2,4,12H2,1H3/t5-,6+/m1/s1
InChIKeyDPZONGOZLCJQOW-RITPCOANSA-N
XLogP0.09
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.09
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-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (CID 135130204) is (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is C[C@@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is DPZONGOZLCJQOW-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F2N3O/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11/h5-6H,2,4,12H2,1H3/t5-,6+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 203.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 135130204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).