tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide

C18H34IN5O4 — CID 110048974

About tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide

tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide (PubChem CID 110048974) has the molecular formula C18H34IN5O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide
• PubChem CID: 110048974
• Molecular Formula: C18H34IN5O4
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.17
• IUPAC Name: tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide
• SMILES: C=CCN/C(=N\CC(=O)N(C)C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.I
• InChI: InChI=1S/C18H33N5O4.HI/c1-8-9-19-16(20-10-15(24)22(5)6)21-13-11-23(12-14(13)26-7)17(25)27-18(2,3)4;/h8,13-14H,1,9-12H2,2-7H3,(H2,19,20,21);1H/t13?,14-;/m0./s1
• InChIKey: ZXNJZRGMCCRVCK-IJDFPQMLSA-N
• XLogP: 1.05
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	1.05
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide (CID 110048974) is tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.I.

What is the InChIKey of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide?

The InChIKey is ZXNJZRGMCCRVCK-IJDFPQMLSA-N. The full InChI is InChI=1S/C18H33N5O4.HI/c1-8-9-19-16(20-10-15(24)22(5)6)21-13-11-23(12-14(13)26-7)17(25)27-18(2,3)4;/h8,13-14H,1,9-12H2,2-7H3,(H2,19,20,21);1H/t13?,14-;/m0./s1.

What are the key properties of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide?

tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110048974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).