benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate

C23H26N2O3 — CID 11596001

IUPACbenzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
SMILESCC(C)CC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C23H26N2O3/c1-17(2)13-20-15-25(23(27)28-16-19-11-7-4-8-12-19)21(22(26)24-20)14-18-9-5-3-6-10-18/h3-12,15,17,21H,13-14,16H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyLBDCYVFEENNCTB-NRFANRHFSA-N
MW378.47 g/mol
LogP4.25
Rot. Bonds6

About benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate

benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate (PubChem CID 11596001) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
PubChem CID11596001
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namebenzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
SMILESCC(C)CC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C23H26N2O3/c1-17(2)13-20-15-25(23(27)28-16-19-11-7-4-8-12-19)21(22(26)24-20)14-18-9-5-3-6-10-18/h3-12,15,17,21H,13-14,16H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyLBDCYVFEENNCTB-NRFANRHFSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139253604
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benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
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benzyl (3R)-3-(hydroxymethyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate
CID 166045382
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5-benzyl-2,4-dioxoimidazolidine-1-carboxamide
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benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl (2S)-2-benzyl-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydroimidazol-5-yl]methyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 10185589
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
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(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The IUPAC name of benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate (CID 11596001) is benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate is CC(C)CC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
The InChIKey is LBDCYVFEENNCTB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(2)13-20-15-25(23(27)28-16-19-11-7-4-8-12-19)21(22(26)24-20)14-18-9-5-3-6-10-18/h3-12,15,17,21H,13-14,16H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate?
benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-benzyl-6-(2-methylpropyl)-2-oxo-1,3-dihydropyrazine-4-carboxylate is sourced from PubChem (CID 11596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).