[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C17H18N2O3 — CID 7950058

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C17H18N2O3/c1-10-5-6-11(2)14(7-10)16(20)13(4)22-17(21)15-9-18-12(3)8-19-15/h5-9,13H,1-4H3/t13-/m0/s1
InChIKeyMUSBUNIKKPFISN-ZDUSSCGKSA-N
MW298.34 g/mol
LogP2.83
Rot. Bonds4

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950058) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID7950058
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C17H18N2O3/c1-10-5-6-11(2)14(7-10)16(20)13(4)22-17(21)15-9-18-12(3)8-19-15/h5-9,13H,1-4H3/t13-/m0/s1
InChIKeyMUSBUNIKKPFISN-ZDUSSCGKSA-N
XLogP2.83
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 5-methylpyrazine-2-carboxylate
CID 16578129
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate
CID 25476452
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765219
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726837
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2637976
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 8821050
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950097
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915447
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 7950058) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is MUSBUNIKKPFISN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-5-6-11(2)14(7-10)16(20)13(4)22-17(21)15-9-18-12(3)8-19-15/h5-9,13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).