2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate

C₁₂H₁₉NO₅ — CID 155553536

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate (PubChem CID 155553536) has the molecular formula C₁₂H₁₉NO₅ and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate
• PubChem CID: 155553536
• Molecular Formula: C₁₂H₁₉NO₅
• Molecular Weight: 257.29 g/mol
• Exact Mass: 257.13
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate
• SMILES: CC(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-9(14)5-6-10(15)17-8-7-13-11(16)18-12(2,3)4/h5-6H,7-8H2,1-4H3,(H,13,16)/b6-5+
• InChIKey: DUCJSYAICRJYKY-AATRIKPKSA-N
• XLogP: 1.20
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.29
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate (CID 155553536) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate is CC(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate?

The InChIKey is DUCJSYAICRJYKY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-9(14)5-6-10(15)17-8-7-13-11(16)18-12(2,3)4/h5-6H,7-8H2,1-4H3,(H,13,16)/b6-5+.

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate?

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 155553536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155553536 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.