[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H16BrNO4 — CID 50929506

IUPAC[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H16BrNO4/c1-10-3-5-12(6-4-10)11(2)18-15(19)9-21-16(20)13-7-8-14(17)22-13/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyACGUJEWOLIGYAY-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.38
Rot. Bonds5

About [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 50929506) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID50929506
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H16BrNO4/c1-10-3-5-12(6-4-10)11(2)18-15(19)9-21-16(20)13-7-8-14(17)22-13/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyACGUJEWOLIGYAY-UHFFFAOYSA-N
XLogP3.38
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573846
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014093
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-bromofuran-2-carboxylate
CID 7716846
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
5-bromo-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]furan-2-carboxamide
CID 7964359
5-bromo-N-[2-oxo-2-(1-phenylethylamino)ethyl]furan-2-carboxamide
CID 42909926

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 50929506) is [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1ccc(C(C)NC(=O)COC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is ACGUJEWOLIGYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-10-3-5-12(6-4-10)11(2)18-15(19)9-21-16(20)13-7-8-14(17)22-13/h3-8,11H,9H2,1-2H3,(H,18,19).
What are the key properties of [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 50929506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).