tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide

C20H38IN5O4 — CID 110040072

About tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide (PubChem CID 110040072) has the molecular formula C20H38IN5O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
• PubChem CID: 110040072
• Molecular Formula: C20H38IN5O4
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.20
• IUPAC Name: tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C20H37N5O4.HI/c1-20(2,3)29-19(27)25-10-9-15(14-25)23-18(22-13-17(26)24(4)5)21-12-16-8-6-7-11-28-16;/h15-16H,6-14H2,1-5H3,(H2,21,22,23);1H
• InChIKey: UNBVVZQMMDGHMG-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide (CID 110040072) is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide?

The InChIKey is UNBVVZQMMDGHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4.HI/c1-20(2,3)29-19(27)25-10-9-15(14-25)23-18(22-13-17(26)24(4)5)21-12-16-8-6-7-11-28-16;/h15-16H,6-14H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110040072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).