(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H22N2O2 — CID 97458659

IUPAC(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyJFFHLNUPNPLJOA-CABCVRRESA-N
MW274.36 g/mol
LogP1.51
Rot. Bonds5

About (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458659) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458659
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyJFFHLNUPNPLJOA-CABCVRRESA-N
XLogP1.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458659) is (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is JFFHLNUPNPLJOA-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-10-9-18-14-7-8-17(15(14)11-16(18)19)12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 274.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).