[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate

C17H16BrNO3 — CID 4626285

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyFGPVGSYNLFEDMY-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.48
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate (PubChem CID 4626285) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
PubChem CID4626285
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyFGPVGSYNLFEDMY-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate (CID 4626285) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate is CC(NC(=O)COC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate?
The InChIKey is FGPVGSYNLFEDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate is sourced from PubChem (CID 4626285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).