[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate

C16H15BrN2O3 — CID 7781090

IUPAC[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10(15(20)19-14-8-4-12(17)5-9-14)22-16(21)11-2-6-13(18)7-3-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyVFIPIQZFVIEAGD-SNVBAGLBSA-N
MW363.21 g/mol
LogP3.22
Rot. Bonds4

About [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 7781090) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID7781090
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10(15(20)19-14-8-4-12(17)5-9-14)22-16(21)11-2-6-13(18)7-3-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyVFIPIQZFVIEAGD-SNVBAGLBSA-N
XLogP3.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 4-aminobenzoate
CID 23999801
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 7781090) is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate is C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is VFIPIQZFVIEAGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10(15(20)19-14-8-4-12(17)5-9-14)22-16(21)11-2-6-13(18)7-3-11/h2-10H,18H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 363.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 7781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).