[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate

C16H19NO4 — CID 6166634

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1
InChIInChI=1S/C16H19NO4/c18-15(17-11-14-7-4-10-20-14)12-21-16(19)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,17,18)/b9-8+
InChIKeyIPORYCQHAHJYTJ-CMDGGOBGSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6166634) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID6166634
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1
InChIInChI=1S/C16H19NO4/c18-15(17-11-14-7-4-10-20-14)12-21-16(19)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,17,18)/b9-8+
InChIKeyIPORYCQHAHJYTJ-CMDGGOBGSA-N
XLogP1.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
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 [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate (CID 6166634) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is IPORYCQHAHJYTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(17-11-14-7-4-10-20-14)12-21-16(19)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,17,18)/b9-8+.
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6166634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).