[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

C18H18BrNO3 — CID 7765177

IUPAC[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H18BrNO3/c1-11-5-4-6-16(12(11)2)18(22)23-13(3)17(21)20-15-9-7-14(19)8-10-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyYXCOYDGMEAUQCN-CYBMUJFWSA-N
MW376.25 g/mol
LogP4.25
Rot. Bonds4

About [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (PubChem CID 7765177) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
PubChem CID7765177
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H18BrNO3/c1-11-5-4-6-16(12(11)2)18(22)23-13(3)17(21)20-15-9-7-14(19)8-10-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyYXCOYDGMEAUQCN-CYBMUJFWSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 55385781
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 4613859
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 2651761
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (CID 7765177) is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Br)cc2)c1C.
What is the InChIKey of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The InChIKey is YXCOYDGMEAUQCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-11-5-4-6-16(12(11)2)18(22)23-13(3)17(21)20-15-9-7-14(19)8-10-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate has a molecular weight of 376.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7765177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).