tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide

C36H45ClI3N6O9- — CID 162266132

About tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide

tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide (PubChem CID 162266132) has the molecular formula C36H45ClI3N6O9- and a molecular weight of 1121.95 g/mol. Its IUPAC name is tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide.

Molecular Properties

• Compound Name: tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide
• PubChem CID: 162266132
• Molecular Formula: C36H45ClI3N6O9-
• Molecular Weight: 1121.95 g/mol
• Exact Mass: 1121.01
• IUPAC Name: tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide
• SMILES: CC(C)(C)OC(=O)NC1COc2cc(-c3noc(C4CC4)n3)ccc21.CC(C)(C)OC(=O)NC1COc2cc(C(N)=NO)ccc21.I[I-]I.O=C(Cl)C1CC1
• InChI: InChI=1S/C18H21N3O4.C14H19N3O4.C4H5ClO.I3/c1-18(2,3)24-17(22)19-13-9-23-14-8-11(6-7-12(13)14)15-20-16(25-21-15)10-4-5-10;1-14(2,3)21-13(18)16-10-7-20-11-6-8(12(15)17-19)4-5-9(10)11;5-4(6)3-1-2-3;1-3-2/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,22);4-6,10,19H,7H2,1-3H3,(H2,15,17)(H,16,18);3H,1-2H2;/q;;;-1
• InChIKey: CAVZLEUZKRKVOQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 209.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide?

The IUPAC name of tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide (CID 162266132) is tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide.

What is the SMILES notation for tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide?

The canonical SMILES for tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide is CC(C)(C)OC(=O)NC1COc2cc(-c3noc(C4CC4)n3)ccc21.CC(C)(C)OC(=O)NC1COc2cc(C(N)=NO)ccc21.I[I-]I.O=C(Cl)C1CC1.

What is the InChIKey of tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide?

The InChIKey is CAVZLEUZKRKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.C14H19N3O4.C4H5ClO.I3/c1-18(2,3)24-17(22)19-13-9-23-14-8-11(6-7-12(13)14)15-20-16(25-21-15)10-4-5-10;1-14(2,3)21-13(18)16-10-7-20-11-6-8(12(15)17-19)4-5-9(10)11;5-4(6)3-1-2-3;1-3-2/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,22);4-6,10,19H,7H2,1-3H3,(H2,15,17)(H,16,18);3H,1-2H2;/q;;;-1.

What are the key properties of tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide?

tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide has a molecular weight of 1121.95 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;tert-butyl N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate;cyclopropanecarbonyl chloride;triiodide is sourced from PubChem (CID 162266132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).