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

C17H20N2O3 — CID 118739164

IUPAC(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOC1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H20N2O3/c20-16(12-6-7-22-11-12)18-8-13-9-19(17(21)15(13)10-18)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2/t12?,13-,15-/m0/s1
InChIKeyZCUJJFHLWQJWAE-MHEXWIEDSA-N
MW300.36 g/mol
LogP1.14
Rot. Bonds2

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

(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 118739164) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID118739164
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOC1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H20N2O3/c20-16(12-6-7-22-11-12)18-8-13-9-19(17(21)15(13)10-18)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2/t12?,13-,15-/m0/s1
InChIKeyZCUJJFHLWQJWAE-MHEXWIEDSA-N
XLogP1.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 118739164) is (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(C1CCOC1)N1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ZCUJJFHLWQJWAE-MHEXWIEDSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16(12-6-7-22-11-12)18-8-13-9-19(17(21)15(13)10-18)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2/t12?,13-,15-/m0/s1.
What are the key properties of (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 300.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 118739164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).