tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C23H36IN5O3 — CID 109465827

About tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465827) has the molecular formula C23H36IN5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109465827
• Molecular Formula: C23H36IN5O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.19
• IUPAC Name: tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C23H35N5O3.HI/c1-5-24-21(26-19-15-28(16-19)22(30)31-23(2,3)4)25-13-17-9-6-7-10-18(17)14-27-12-8-11-20(27)29;/h6-7,9-10,19H,5,8,11-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: KDUAMIORQVOGEJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	3.10
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 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465827) is tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is KDUAMIORQVOGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.HI/c1-5-24-21(26-19-15-28(16-19)22(30)31-23(2,3)4)25-13-17-9-6-7-10-18(17)14-27-12-8-11-20(27)29;/h6-7,9-10,19H,5,8,11-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 557.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).