[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate

C17H16BrNO4 — CID 7709562

IUPAC[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO4/c1-11(23-17(21)12-4-3-5-13(18)10-12)16(20)19-14-6-8-15(22-2)9-7-14/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyXPUQBYANKRNUNR-LLVKDONJSA-N
MW378.22 g/mol
LogP3.64
Rot. Bonds5

About [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 7709562) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID7709562
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H16BrNO4/c1-11(23-17(21)12-4-3-5-13(18)10-12)16(20)19-14-6-8-15(22-2)9-7-14/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyXPUQBYANKRNUNR-LLVKDONJSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
2-(3-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 2793539
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 7709562) is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is XPUQBYANKRNUNR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11(23-17(21)12-4-3-5-13(18)10-12)16(20)19-14-6-8-15(22-2)9-7-14/h3-11H,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 378.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 7709562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).