(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C18H17N3O5 — CID 167751118

IUPAC(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1cccc(-c2cc(C(=O)N3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)on2)c1
InChIInChI=1S/C18H17N3O5/c1-20-16(22)12-8-21(9-13(12)17(20)23)18(24)15-7-14(19-26-15)10-4-3-5-11(6-10)25-2/h3-7,12-13H,8-9H2,1-2H3/t12-,13+
InChIKeyVYJFAXHXLMTVRX-BETUJISGSA-N
MW355.35 g/mol
LogP1.04
Rot. Bonds3

About (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 167751118) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID167751118
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1cccc(-c2cc(C(=O)N3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)on2)c1
InChIInChI=1S/C18H17N3O5/c1-20-16(22)12-8-21(9-13(12)17(20)23)18(24)15-7-14(19-26-15)10-4-3-5-11(6-10)25-2/h3-7,12-13H,8-9H2,1-2H3/t12-,13+
InChIKeyVYJFAXHXLMTVRX-BETUJISGSA-N
XLogP1.04
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 167751118) is (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is COc1cccc(-c2cc(C(=O)N3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)on2)c1.
What is the InChIKey of (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is VYJFAXHXLMTVRX-BETUJISGSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-20-16(22)12-8-21(9-13(12)17(20)23)18(24)15-7-14(19-26-15)10-4-3-5-11(6-10)25-2/h3-7,12-13H,8-9H2,1-2H3/t12-,13+.
What are the key properties of (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 355.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(3-methoxyphenyl)-1,2-oxazole-5-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 167751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).