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

C20H21FN2O2 — CID 146119715

IUPAC(3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)10-22-12-17-18(13-22)23(20(25)19(17)24)11-14-4-2-1-3-5-14/h1-9,17-19,24H,10-13H2/t17-,18+,19-/m0/s1
InChIKeyFOWGVFCNEKHKGZ-OTWHNJEPSA-N
MW340.40 g/mol
LogP2.03
Rot. Bonds4

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

(3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119715) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119715
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)10-22-12-17-18(13-22)23(20(25)19(17)24)11-14-4-2-1-3-5-14/h1-9,17-19,24H,10-13H2/t17-,18+,19-/m0/s1
InChIKeyFOWGVFCNEKHKGZ-OTWHNJEPSA-N
XLogP2.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119715) is (3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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(Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is FOWGVFCNEKHKGZ-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-16-8-6-15(7-9-16)10-22-12-17-18(13-22)23(20(25)19(17)24)11-14-4-2-1-3-5-14/h1-9,17-19,24H,10-13H2/t17-,18+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-5-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 340.40 g/mol, XLogP of 2.03, 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-[(4-fluorophenyl)methyl]-3-hydroxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).