(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H13ClN2O3 — CID 40775251

IUPAC(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-13-9-5-4-8-12(13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-6-2-1-3-7-11/h1-9,14,16H,10H2/t14-,16-/m0/s1
InChIKeyVQNPOIBYCSPPHR-HOCLYGCPSA-N
MW340.77 g/mol
LogP2.63
Rot. Bonds3

About (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 40775251) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID40775251
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H13ClN2O3/c19-13-9-5-4-8-12(13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-6-2-1-3-7-11/h1-9,14,16H,10H2/t14-,16-/m0/s1
InChIKeyVQNPOIBYCSPPHR-HOCLYGCPSA-N
XLogP2.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 40775251) is (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ccccc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VQNPOIBYCSPPHR-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-13-9-5-4-8-12(13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-6-2-1-3-7-11/h1-9,14,16H,10H2/t14-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 340.77 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 40775251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).