ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate

C17H23NO4 — CID 102149572

IUPACethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CONC(=O)C(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)14(11-13-9-7-6-8-10-13)12-22-18-16(20)17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b14-11+
InChIKeyNICPOYAJZPCSDF-SDNWHVSQSA-N
MW305.37 g/mol
LogP2.73
Rot. Bonds6

About ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate

ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate (PubChem CID 102149572) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
PubChem CID102149572
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CONC(=O)C(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)14(11-13-9-7-6-8-10-13)12-22-18-16(20)17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b14-11+
InChIKeyNICPOYAJZPCSDF-SDNWHVSQSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate (CID 102149572) is ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CONC(=O)C(C)(C)C.
What is the InChIKey of ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate?
The InChIKey is NICPOYAJZPCSDF-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-21-15(19)14(11-13-9-7-6-8-10-13)12-22-18-16(20)17(2,3)4/h6-11H,5,12H2,1-4H3,(H,18,20)/b14-11+.
What are the key properties of ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate?
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 102149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).