(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C13H12F2N2O2 — CID 163284149

IUPAC(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](N1)C(F)(F)CN2C(=O)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c14-13(15)7-17(9-6-10(18)16-11(9)13)12(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,18)/t9-,11+/m0/s1
InChIKeyCUEPDXALUKBTAR-GXSJLCMTSA-N
MW266.25 g/mol
LogP1.03
Rot. Bonds1

About (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 163284149) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID163284149
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](N1)C(F)(F)CN2C(=O)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c14-13(15)7-17(9-6-10(18)16-11(9)13)12(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,18)/t9-,11+/m0/s1
InChIKeyCUEPDXALUKBTAR-GXSJLCMTSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 163284149) is (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@@H](N1)C(F)(F)CN2C(=O)c1ccccc1.
What is the InChIKey of (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is CUEPDXALUKBTAR-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-13(15)7-17(9-6-10(18)16-11(9)13)12(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,18)/t9-,11+/m0/s1.
What are the key properties of (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 266.25 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzoyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 163284149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).