[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C16H17N3O4 — CID 7950097

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C16H17N3O4/c1-10-8-18-14(9-17-10)16(21)23-11(2)15(20)19-12-5-4-6-13(7-12)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyPJZXGTREKSHCMU-NSHDSACASA-N
MW315.33 g/mol
LogP1.98
Rot. Bonds5

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950097) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID7950097
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C16H17N3O4/c1-10-8-18-14(9-17-10)16(21)23-11(2)15(20)19-12-5-4-6-13(7-12)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyPJZXGTREKSHCMU-NSHDSACASA-N
XLogP1.98
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 7950097) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cnc(C)cn2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is PJZXGTREKSHCMU-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-8-18-14(9-17-10)16(21)23-11(2)15(20)19-12-5-4-6-13(7-12)22-3/h4-9,11H,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).