tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate

C31H37N3O8S — CID 146448123

About tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 146448123) has the molecular formula C31H37N3O8S and a molecular weight of 611.72 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 146448123
• Molecular Formula: C31H37N3O8S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.23
• IUPAC Name: tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)(CC(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c2ccccc2)C1
• InChI: InChI=1S/C31H37N3O8S/c1-30(2,3)42-29(36)33-19-31(37,20-33)14-25(21-7-5-4-6-8-21)28(35)32-15-22-17-34(18-23(22)16-32)43(38,39)24-9-10-26-27(13-24)41-12-11-40-26/h4-10,13,25,37H,11-12,14-20H2,1-3H3
• InChIKey: GWZFXSWLDZPSAM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate (CID 146448123) is tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(CC(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c2ccccc2)C1.

What is the InChIKey of tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is GWZFXSWLDZPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O8S/c1-30(2,3)42-29(36)33-19-31(37,20-33)14-25(21-7-5-4-6-8-21)28(35)32-15-22-17-34(18-23(22)16-32)43(38,39)24-9-10-26-27(13-24)41-12-11-40-26/h4-10,13,25,37H,11-12,14-20H2,1-3H3.

What are the key properties of tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146448123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).