4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid

C9H10F2N2O3 — CID 166430598

IUPAC4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)O
InChIInChI=1S/C9H10F2N2O3/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16/h6H,1-3,5H2,(H,15,16)/t6-/m0/s1
InChIKeyMFAXSOMQAJMJJA-LURJTMIESA-N
MW232.19 g/mol
LogP0.61
Rot. Bonds3

About 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid

4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 166430598) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID166430598
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)O
InChIInChI=1S/C9H10F2N2O3/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16/h6H,1-3,5H2,(H,15,16)/t6-/m0/s1
InChIKeyMFAXSOMQAJMJJA-LURJTMIESA-N
XLogP0.61
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid (CID 166430598) is 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is MFAXSOMQAJMJJA-LURJTMIESA-N. The full InChI is InChI=1S/C9H10F2N2O3/c10-9(11)3-6(4-12)13(5-9)7(14)1-2-8(15)16/h6H,1-3,5H2,(H,15,16)/t6-/m0/s1.
What are the key properties of 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 232.19 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166430598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).