[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate

C17H17BrN2O3 — CID 31172449

IUPAC[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)nc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-4-7-15(14(18)8-10)20-16(21)12(3)23-17(22)13-6-5-11(2)19-9-13/h4-9,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyIYVNEPQKYOETLZ-LBPRGKRZSA-N
MW377.24 g/mol
LogP3.64
Rot. Bonds4

About [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate

[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (PubChem CID 31172449) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
PubChem CID31172449
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)nc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-4-7-15(14(18)8-10)20-16(21)12(3)23-17(22)13-6-5-11(2)19-9-13/h4-9,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyIYVNEPQKYOETLZ-LBPRGKRZSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate with MolForge

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998660
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 6-methylpyridine-3-carboxylate
CID 55510315
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46514148
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382412
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954529

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate (CID 31172449) is [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)nc2)c(Br)c1.
What is the InChIKey of [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
The InChIKey is IYVNEPQKYOETLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10-4-7-15(14(18)8-10)20-16(21)12(3)23-17(22)13-6-5-11(2)19-9-13/h4-9,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate?
[(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 31172449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).