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

C8H12ClF2N3O — CID 138683890

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride
SMILESC[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.Cl
InChIInChI=1S/C8H11F2N3O.ClH/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11;/h5-6H,2,4,12H2,1H3;1H/t5-,6-;/m0./s1
InChIKeyYXSDVFMPXIWHGA-GEMLJDPKSA-N
MW239.65 g/mol
LogP0.52
Rot. Bonds1

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

(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 138683890) has the molecular formula C8H12ClF2N3O and a molecular weight of 239.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride
PubChem CID138683890
Molecular FormulaC8H12ClF2N3O
Molecular Weight239.65 g/mol
Exact Mass239.06
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride
SMILESC[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.Cl
InChIInChI=1S/C8H11F2N3O.ClH/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11;/h5-6H,2,4,12H2,1H3;1H/t5-,6-;/m0./s1
InChIKeyYXSDVFMPXIWHGA-GEMLJDPKSA-N
XLogP0.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride (CID 138683890) is (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride is C[C@H](N)C(=O)N1CC(F)(F)C[C@H]1C#N.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is YXSDVFMPXIWHGA-GEMLJDPKSA-N. The full InChI is InChI=1S/C8H11F2N3O.ClH/c1-5(12)7(14)13-4-8(9,10)2-6(13)3-11;/h5-6H,2,4,12H2,1H3;1H/t5-,6-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride?
(2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 239.65 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 138683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).