(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C20H20F2N2O2 — CID 146119727

IUPAC(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H20F2N2O2/c21-15-6-14(7-16(22)8-15)9-23-11-17-18(12-23)24(20(26)19(17)25)10-13-4-2-1-3-5-13/h1-8,17-19,25H,9-12H2/t17-,18+,19-/m0/s1
InChIKeyDJELYSZZKGXIHJ-OTWHNJEPSA-N
MW358.39 g/mol
LogP2.17
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119727) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119727
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H20F2N2O2/c21-15-6-14(7-16(22)8-15)9-23-11-17-18(12-23)24(20(26)19(17)25)10-13-4-2-1-3-5-13/h1-8,17-19,25H,9-12H2/t17-,18+,19-/m0/s1
InChIKeyDJELYSZZKGXIHJ-OTWHNJEPSA-N
XLogP2.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119727) is (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is O=C1[C@@H](O)[C@H]2CN(Cc3cc(F)cc(F)c3)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is DJELYSZZKGXIHJ-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c21-15-6-14(7-16(22)8-15)9-23-11-17-18(12-23)24(20(26)19(17)25)10-13-4-2-1-3-5-13/h1-8,17-19,25H,9-12H2/t17-,18+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 358.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-5-[(3,5-difluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).