[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

C16H16N2O3 — CID 7702469

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cnccn2)cc1C
InChIInChI=1S/C16H16N2O3/c1-10-4-5-13(8-11(10)2)15(19)12(3)21-16(20)14-9-17-6-7-18-14/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPUSAJECKBSWJNN-GFCCVEGCSA-N
MW284.31 g/mol
LogP2.52
Rot. Bonds4

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (PubChem CID 7702469) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
PubChem CID7702469
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cnccn2)cc1C
InChIInChI=1S/C16H16N2O3/c1-10-4-5-13(8-11(10)2)15(19)12(3)21-16(20)14-9-17-6-7-18-14/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPUSAJECKBSWJNN-GFCCVEGCSA-N
XLogP2.52
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7985728
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
CID 71853505
propan-2-yl pyrazine-2-carboxylate
CID 3022328
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] pyrazine-2-carboxylate
CID 7985748
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate (CID 7702469) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cnccn2)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The InChIKey is PUSAJECKBSWJNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-4-5-13(8-11(10)2)15(19)12(3)21-16(20)14-9-17-6-7-18-14/h4-9,12H,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 7702469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).