tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide

C21H37IN4O3 — CID 109395031

About tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 109395031) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 109395031
• Molecular Formula: C21H37IN4O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: CC/N=C(/NC1C2CCOC2C12CCC2)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-5-22-18(24-16-15-8-12-27-17(15)21(16)9-6-10-21)25-11-7-14(13-25)23-19(26)28-20(2,3)4;/h14-17H,5-13H2,1-4H3,(H,22,24)(H,23,26);1H
• InChIKey: HVTOTCCAQXJGOO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide (CID 109395031) is tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is HVTOTCCAQXJGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-5-22-18(24-16-15-8-12-27-17(15)21(16)9-6-10-21)25-11-7-14(13-25)23-19(26)28-20(2,3)4;/h14-17H,5-13H2,1-4H3,(H,22,24)(H,23,26);1H.

What are the key properties of tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).