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

C17H21NO5 — CID 155565832

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-11-12-22-15(20)10-9-14(19)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,18,21)/b10-9+
InChIKeyYJFSRGYYLIYFGU-MDZDMXLPSA-N
MW319.36 g/mol
LogP2.49
Rot. Bonds6

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate (PubChem CID 155565832) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate
PubChem CID155565832
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-11-12-22-15(20)10-9-14(19)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,18,21)/b10-9+
InChIKeyYJFSRGYYLIYFGU-MDZDMXLPSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.49
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-oxo-4-phenylbut-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate (CID 155565832) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate is CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate?
The InChIKey is YJFSRGYYLIYFGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-11-12-22-15(20)10-9-14(19)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,18,21)/b10-9+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.49, 6 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-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 155565832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).