Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate

C₁₄H₂₁NO₄ — CID 135010158

About Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate

Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate (PubChem CID 135010158) has the molecular formula C₁₄H₂₁NO₄ and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate
• PubChem CID: 135010158
• Molecular Formula: C₁₄H₂₁NO₄
• Molecular Weight: 267.32 g/mol
• Exact Mass: 267.15
• IUPAC Name: tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OC(C)(C)C)C(=O)/C(=C/C)C(C)=O
• InChI: InChI=1S/C14H21NO4/c1-7-9-15(13(18)19-14(4,5)6)12(17)11(8-2)10(3)16/h7-8H,1,9H2,2-6H3/b11-8+
• InChIKey: OZZGMNSCXWZZTI-DHZHZOJOSA-N
• XLogP: 2.47
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.32
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate?

The IUPAC name of Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate (CID 135010158) is tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate.

What is the SMILES notation for Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate?

The canonical SMILES for Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C(=O)/C(=C/C)C(C)=O.

What is the InChIKey of Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate?

The InChIKey is OZZGMNSCXWZZTI-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H21NO4/c1-7-9-15(13(18)19-14(4,5)6)12(17)11(8-2)10(3)16/h7-8H,1,9H2,2-6H3/b11-8+.

What are the key properties of Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate?

Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate has a molecular weight of 267.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(E)-2-acetylbut-2-enoyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 135010158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135010158 — identifiers, structure, computed properties (public domain)

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