(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H21FN2O3 — CID 118740803

IUPAC(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOC1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C18H21FN2O3/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-3,6,13-14,16H,4-5,7-11H2/t13?,14-,16+/m1/s1
InChIKeyCFVSUQLMMTUZID-VVRWDSKXSA-N
MW332.38 g/mol
LogP1.28
Rot. Bonds3

About (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 118740803) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID118740803
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOC1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1
InChIInChI=1S/C18H21FN2O3/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-3,6,13-14,16H,4-5,7-11H2/t13?,14-,16+/m1/s1
InChIKeyCFVSUQLMMTUZID-VVRWDSKXSA-N
XLogP1.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 118740803) is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(C1CCOC1)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is CFVSUQLMMTUZID-VVRWDSKXSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-15-3-1-2-12(6-15)7-20-8-14-9-21(10-16(14)18(20)23)17(22)13-4-5-24-11-13/h1-3,6,13-14,16H,4-5,7-11H2/t13?,14-,16+/m1/s1.
What are the key properties of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 332.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolane-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 118740803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).