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

C11H19NO4 — CID 5365139

IUPACethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-15-9(13)7-6-8-12-10(14)16-11(2,3)4/h6-7H,5,8H2,1-4H3,(H,12,14)/b7-6+
InChIKeyJVQHOURUZMGZAI-VOTSOKGWSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds4

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

ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 5365139) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID5365139
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-15-9(13)7-6-8-12-10(14)16-11(2,3)4/h6-7H,5,8H2,1-4H3,(H,12,14)/b7-6+
InChIKeyJVQHOURUZMGZAI-VOTSOKGWSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 5365139) is ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CCOC(=O)/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is JVQHOURUZMGZAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-15-9(13)7-6-8-12-10(14)16-11(2,3)4/h6-7H,5,8H2,1-4H3,(H,12,14)/b7-6+.
What are the key properties of ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 5365139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).