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

C17H19N3O3 — CID 7985748

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cnccn2)c(C)c1
InChIInChI=1S/C17H19N3O3/c1-10-7-11(2)15(12(3)8-10)20-16(21)13(4)23-17(22)14-9-18-5-6-19-14/h5-9,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyULAFVHTVKJIKNC-ZDUSSCGKSA-N
MW313.36 g/mol
LogP2.59
Rot. Bonds4

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

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate (PubChem CID 7985748) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate
PubChem CID7985748
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cnccn2)c(C)c1
InChIInChI=1S/C17H19N3O3/c1-10-7-11(2)15(12(3)8-10)20-16(21)13(4)23-17(22)14-9-18-5-6-19-14/h5-9,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyULAFVHTVKJIKNC-ZDUSSCGKSA-N
XLogP2.59
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] pyrazine-2-carboxylate
CID 7985439
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] pyrazine-2-carboxylate
CID 7985625
propan-2-yl pyrazine-2-carboxylate
CID 3022328
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7259407
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate (CID 7985748) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2cnccn2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate?
The InChIKey is ULAFVHTVKJIKNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-7-11(2)15(12(3)8-10)20-16(21)13(4)23-17(22)14-9-18-5-6-19-14/h5-9,13H,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 7985748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).