(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H21N3O3 — CID 11325599

IUPAC(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)cc1
InChIInChI=1S/C20H21N3O3/c1-21(2)14-11-9-13(10-12-14)17-16-18(26-22(17)3)20(25)23(19(16)24)15-7-5-4-6-8-15/h4-12,16-18H,1-3H3/t16-,17+,18+/m0/s1
InChIKeyMGISAKJPPVZBAU-RCCFBDPRSA-N
MW351.41 g/mol
LogP2.23
Rot. Bonds3

About (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11325599) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11325599
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)cc1
InChIInChI=1S/C20H21N3O3/c1-21(2)14-11-9-13(10-12-14)17-16-18(26-22(17)3)20(25)23(19(16)24)15-7-5-4-6-8-15/h4-12,16-18H,1-3H3/t16-,17+,18+/m0/s1
InChIKeyMGISAKJPPVZBAU-RCCFBDPRSA-N
XLogP2.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11325599) is (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)cc1.
What is the InChIKey of (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is MGISAKJPPVZBAU-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-21(2)14-11-9-13(10-12-14)17-16-18(26-22(17)3)20(25)23(19(16)24)15-7-5-4-6-8-15/h4-12,16-18H,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 351.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-[4-(dimethylamino)phenyl]-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11325599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).