[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C12H17N3O3 — CID 2693222

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C12H17N3O3/c1-4-8(2)15-11(16)7-18-12(17)10-6-13-9(3)5-14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyXTKPVBASUKKWAP-MRVPVSSYSA-N
MW251.29 g/mol
LogP0.86
Rot. Bonds5

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2693222) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2693222
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cnc(C)cn1
InChIInChI=1S/C12H17N3O3/c1-4-8(2)15-11(16)7-18-12(17)10-6-13-9(3)5-14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyXTKPVBASUKKWAP-MRVPVSSYSA-N
XLogP0.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316734
[2-[2-[[2-(5-methylpyrazine-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524473
[2-(cyclopentylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 4137428
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199815
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
(2-benzamido-2-oxoethyl) 5-methylpyrazine-2-carboxylate
CID 7950061
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199840
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950221
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2693222) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1cnc(C)cn1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is XTKPVBASUKKWAP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-8(2)15-11(16)7-18-12(17)10-6-13-9(3)5-14-10/h5-6,8H,4,7H2,1-3H3,(H,15,16)/t8-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2693222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).