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

C12H19NO5 — CID 155553536

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=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+
InChIKeyDUCJSYAICRJYKY-AATRIKPKSA-N
MW257.29 g/mol
LogP1.20
Rot. Bonds5

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 Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate
PubChem CID155553536
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=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+
InChIKeyDUCJSYAICRJYKY-AATRIKPKSA-N
XLogP1.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).