tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C21H38IN5O3 — CID 110040340

About tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 110040340) has the molecular formula C21H38IN5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• PubChem CID: 110040340
• Molecular Formula: C21H38IN5O3
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.20
• IUPAC Name: tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• SMILES: C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C21H37N5O3.HI/c1-14(2)12-22-19(23-13-18(27)25(6)7)24-15-10-16-8-9-17(11-15)26(16)20(28)29-21(3,4)5;/h15-17H,1,8-13H2,2-7H3,(H2,22,23,24);1H
• InChIKey: YTEKRZMGPJJOOK-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	2.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 110040340) is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The InChIKey is YTEKRZMGPJJOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3.HI/c1-14(2)12-22-19(23-13-18(27)25(6)7)24-15-10-16-8-9-17(11-15)26(16)20(28)29-21(3,4)5;/h15-17H,1,8-13H2,2-7H3,(H2,22,23,24);1H.

What are the key properties of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 110040340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).