[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C17H18N2O4 — CID 7760637

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyPDPXPUPSZQPFRG-LBPRGKRZSA-N
MW314.34 g/mol
LogP2.61
Rot. Bonds6

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 7760637) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID7760637
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyPDPXPUPSZQPFRG-LBPRGKRZSA-N
XLogP2.61
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 5-methylpyrazine-2-carboxylate
CID 16578129
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275153
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950058
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 31651531
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597880
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 7760637) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is CCOc1ccc(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is PDPXPUPSZQPFRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-22-14-7-5-13(6-8-14)16(20)12(3)23-17(21)15-10-18-11(2)9-19-15/h5-10,12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7760637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).