ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate

C13H16BrNO4 — CID 54900830

IUPACethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-3-15(9-13(17)18-4-2)12(16)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3/b8-6+
InChIKeyPSIOKHKKEKFAIO-SOFGYWHQSA-N
MW330.18 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate

ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate (PubChem CID 54900830) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
PubChem CID54900830
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-3-15(9-13(17)18-4-2)12(16)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3/b8-6+
InChIKeyPSIOKHKKEKFAIO-SOFGYWHQSA-N
XLogP2.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromofuran-2-yl)-N,N-diethylprop-2-enamide
CID 76872023
ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
CID 61011838
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 54942022
(E)-3-(5-bromofuran-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 113351113
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61013050
(E)-3-(5-bromofuran-2-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 31974354
3-(5-bromofuran-2-yl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940066
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655426
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate (CID 54900830) is ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate?
The InChIKey is PSIOKHKKEKFAIO-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-15(9-13(17)18-4-2)12(16)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3/b8-6+.
What are the key properties of ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate?
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate has a molecular weight of 330.18 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate is sourced from PubChem (CID 54900830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).