(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one

C21H24N2O2 — CID 134383225

IUPAC(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
SMILESO=C1[C@@H]2[C@@H](C[C@@H](CO)N2Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c24-15-19-11-18-14-22(12-16-7-3-1-4-8-16)21(25)20(18)23(19)13-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyZIYADUQUKOIPET-UFYCRDLUSA-N
MW336.43 g/mol
LogP2.28
Rot. Bonds5

About (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one

(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one (PubChem CID 134383225) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
PubChem CID134383225
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
SMILESO=C1[C@@H]2[C@@H](C[C@@H](CO)N2Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c24-15-19-11-18-14-22(12-16-7-3-1-4-8-16)21(25)20(18)23(19)13-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2/t18-,19-,20-/m0/s1
InChIKeyZIYADUQUKOIPET-UFYCRDLUSA-N
XLogP2.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The IUPAC name of (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one (CID 134383225) is (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one.
What is the SMILES notation for (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The canonical SMILES for (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one is O=C1[C@@H]2[C@@H](C[C@@H](CO)N2Cc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
The InChIKey is ZIYADUQUKOIPET-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-15-19-11-18-14-22(12-16-7-3-1-4-8-16)21(25)20(18)23(19)13-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one?
(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one has a molecular weight of 336.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one is sourced from PubChem (CID 134383225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).