[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid

C₁₅H₁₈IN₃O₄ — CID 134519421

About [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid

[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid (PubChem CID 134519421) has the molecular formula C₁₅H₁₈IN₃O₄ and a molecular weight of 431.23 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
• PubChem CID: 134519421
• Molecular Formula: C₁₅H₁₈IN₃O₄
• Molecular Weight: 431.23 g/mol
• Exact Mass: 431.03
• IUPAC Name: [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid
• SMILES: O=C(O)N(CC=CC(=O)N1CCC1)CCOc1ccc(I)cn1
• InChI: InChI=1S/C15H18IN3O4/c16-12-4-5-13(17-11-12)23-10-9-19(15(21)22)6-1-3-14(20)18-7-2-8-18/h1,3-5,11H,2,6-10H2,(H,21,22)
• InChIKey: GXEWBAKAIKCPKP-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.23
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?

The IUPAC name of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid (CID 134519421) is [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid.

What is the SMILES notation for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?

The canonical SMILES for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid is O=C(O)N(CC=CC(=O)N1CCC1)CCOc1ccc(I)cn1.

What is the InChIKey of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?

The InChIKey is GXEWBAKAIKCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O4/c16-12-4-5-13(17-11-12)23-10-9-19(15(21)22)6-1-3-14(20)18-7-2-8-18/h1,3-5,11H,2,6-10H2,(H,21,22).

What are the key properties of [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid?

[4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid has a molecular weight of 431.23 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(azetidin-1-yl)-4-oxobut-2-enyl]-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]carbamic acid is sourced from PubChem (CID 134519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134519421 — identifiers, structure, computed properties (public domain)

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