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

C16H20N2O3 — CID 97413126

IUPAC(3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCOCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H20N2O3/c1-2-21-11-15(19)17-8-12-9-18(16(20)14(12)10-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3/t12-,14-/m1/s1
InChIKeyJRHFQTQWJGGHBW-TZMCWYRMSA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds4

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

(3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97413126) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97413126
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCOCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H20N2O3/c1-2-21-11-15(19)17-8-12-9-18(16(20)14(12)10-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3/t12-,14-/m1/s1
InChIKeyJRHFQTQWJGGHBW-TZMCWYRMSA-N
XLogP1.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97413126) is (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCOCC(=O)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is JRHFQTQWJGGHBW-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-11-15(19)17-8-12-9-18(16(20)14(12)10-17)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 288.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-ethoxyacetyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97413126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).