[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C19H20BrNO4 — CID 7868659

IUPAC[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C19H20BrNO4/c1-3-14-4-6-15(7-5-14)13(2)21-18(22)12-24-19(23)11-9-16-8-10-17(20)25-16/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b11-9+/t13-/m1/s1
InChIKeyOIGLKCDAAUZNRJ-YGNAEDSMSA-N
MW406.28 g/mol
LogP4.04
Rot. Bonds7

About [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868659) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868659
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIInChI=1S/C19H20BrNO4/c1-3-14-4-6-15(7-5-14)13(2)21-18(22)12-24-19(23)11-9-16-8-10-17(20)25-16/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b11-9+/t13-/m1/s1
InChIKeyOIGLKCDAAUZNRJ-YGNAEDSMSA-N
XLogP4.04
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.04
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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Related Compounds

[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019134
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970041
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 50929506
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2517847
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875142
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852434
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949433
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868659) is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CCc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is OIGLKCDAAUZNRJ-YGNAEDSMSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-3-14-4-6-15(7-5-14)13(2)21-18(22)12-24-19(23)11-9-16-8-10-17(20)25-16/h4-11,13H,3,12H2,1-2H3,(H,21,22)/b11-9+/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 406.28 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).