[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate

C19H20BrNO3 — CID 7478049

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H20BrNO3/c1-11-9-12(2)17(13(3)10-11)21-18(22)14(4)24-19(23)15-5-7-16(20)8-6-15/h5-10,14H,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyLGIRXZSNGZNHEJ-AWEZNQCLSA-N
MW390.28 g/mol
LogP4.56
Rot. Bonds4

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate (PubChem CID 7478049) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
PubChem CID7478049
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H20BrNO3/c1-11-9-12(2)17(13(3)10-11)21-18(22)14(4)24-19(23)15-5-7-16(20)8-6-15/h5-10,14H,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyLGIRXZSNGZNHEJ-AWEZNQCLSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678823
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 35676111
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate (CID 7478049) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate?
The InChIKey is LGIRXZSNGZNHEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-11-9-12(2)17(13(3)10-11)21-18(22)14(4)24-19(23)15-5-7-16(20)8-6-15/h5-10,14H,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate has a molecular weight of 390.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 7478049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).