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

C15H18N2O3 — CID 124787764

IUPAC(3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(CCO)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H18N2O3/c18-7-6-14(19)16-8-11-9-17(15(20)13(11)10-16)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2/t11-,13-/m1/s1
InChIKeyUKPXOJXILGGTBD-DGCLKSJQSA-N
MW274.32 g/mol
LogP0.49
Rot. Bonds3

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

(3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124787764) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124787764
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(CCO)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C15H18N2O3/c18-7-6-14(19)16-8-11-9-17(15(20)13(11)10-16)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2/t11-,13-/m1/s1
InChIKeyUKPXOJXILGGTBD-DGCLKSJQSA-N
XLogP0.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124787764) is (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(CCO)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UKPXOJXILGGTBD-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-7-6-14(19)16-8-11-9-17(15(20)13(11)10-16)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2/t11-,13-/m1/s1.
What are the key properties of (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 274.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-hydroxypropanoyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124787764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).