5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid

C12H15F2N3O3 — CID 175210595

IUPAC5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid
SMILESCC(C)(C#N)CN1CC2C(C1=O)C(F)(F)CN2C(=O)O
InChIInChI=1S/C12H15F2N3O3/c1-11(2,4-15)5-16-3-7-8(9(16)18)12(13,14)6-17(7)10(19)20/h7-8H,3,5-6H2,1-2H3,(H,19,20)
InChIKeyGDBVAFPYXSNZFV-UHFFFAOYSA-N
MW287.27 g/mol
LogP0.99
Rot. Bonds2

About 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid

5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid (PubChem CID 175210595) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid
PubChem CID175210595
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid
SMILESCC(C)(C#N)CN1CC2C(C1=O)C(F)(F)CN2C(=O)O
InChIInChI=1S/C12H15F2N3O3/c1-11(2,4-15)5-16-3-7-8(9(16)18)12(13,14)6-17(7)10(19)20/h7-8H,3,5-6H2,1-2H3,(H,19,20)
InChIKeyGDBVAFPYXSNZFV-UHFFFAOYSA-N
XLogP0.99
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid?
The IUPAC name of 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid (CID 175210595) is 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid?
The canonical SMILES for 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid is CC(C)(C#N)CN1CC2C(C1=O)C(F)(F)CN2C(=O)O.
What is the InChIKey of 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid?
The InChIKey is GDBVAFPYXSNZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-11(2,4-15)5-16-3-7-8(9(16)18)12(13,14)6-17(7)10(19)20/h7-8H,3,5-6H2,1-2H3,(H,19,20).
What are the key properties of 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid?
5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 175210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).