[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C18H17BrFNO3 — CID 8975356

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C18H17BrFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-7-6-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyNUVWGCKDLACCJB-GFCCVEGCSA-N
MW394.24 g/mol
LogP4.39
Rot. Bonds4

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975356) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975356
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C18H17BrFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-7-6-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyNUVWGCKDLACCJB-GFCCVEGCSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837562

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975356) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is NUVWGCKDLACCJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-7-6-13(20)9-15(14)19/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).