4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane

C11H16F2N2O3 — CID 169106255

IUPAC4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
SMILESCC.N#CC1CC(F)(F)CN1C(=O)CCC(=O)O
InChIInChI=1S/C9H10F2N2O3.C2H6/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16;1-2/h6H,1-3,5H2,(H,15,16);1-2H3
InChIKeyKUJOFPNZJGVNEM-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.64
Rot. Bonds3

About 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane

4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane (PubChem CID 169106255) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane.

Molecular Properties

Compound Name4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
PubChem CID169106255
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
SMILESCC.N#CC1CC(F)(F)CN1C(=O)CCC(=O)O
InChIInChI=1S/C9H10F2N2O3.C2H6/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16;1-2/h6H,1-3,5H2,(H,15,16);1-2H3
InChIKeyKUJOFPNZJGVNEM-UHFFFAOYSA-N
XLogP1.64
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
CID 176706863
4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129498929
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 138683945
(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 138683715
(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 166063251
(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
CID 158836211
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane?
The IUPAC name of 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane (CID 169106255) is 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane.
What is the SMILES notation for 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane?
The canonical SMILES for 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane is CC.N#CC1CC(F)(F)CN1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane?
The InChIKey is KUJOFPNZJGVNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3.C2H6/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16;1-2/h6H,1-3,5H2,(H,15,16);1-2H3.
What are the key properties of 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane?
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane has a molecular weight of 262.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane is sourced from PubChem (CID 169106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).