4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate

C21H28N2O6 — CID 139795067

IUPAC4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
SMILESCC(C)COC(=O)C1=CN(C(=O)Oc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/c1-15(2)14-27-18(24)17-13-22(19(25)28-16-9-7-6-8-10-16)11-12-23(17)20(26)29-21(3,4)5/h6-10,13,15H,11-12,14H2,1-5H3
InChIKeyJQCIKROYVHIKFJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.78
Rot. Bonds4

About 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate

4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate (PubChem CID 139795067) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
PubChem CID139795067
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
SMILESCC(C)COC(=O)C1=CN(C(=O)Oc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/c1-15(2)14-27-18(24)17-13-22(19(25)28-16-9-7-6-8-10-16)11-12-23(17)20(26)29-21(3,4)5/h6-10,13,15H,11-12,14H2,1-5H3
InChIKeyJQCIKROYVHIKFJ-UHFFFAOYSA-N
XLogP3.78
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
tert-butyl 4-methyl-6-propanoyl-2,3-dihydropyrazine-1-carboxylate
CID 102329527
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
phenyl 5-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102135671
tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate
CID 137397741
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11198879
phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate
CID 57111155
2-methylpropyl 2-benzoylbenzoate
CID 142743650

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate (CID 139795067) is 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate is CC(C)COC(=O)C1=CN(C(=O)Oc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The InChIKey is JQCIKROYVHIKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-15(2)14-27-18(24)17-13-22(19(25)28-16-9-7-6-8-10-16)11-12-23(17)20(26)29-21(3,4)5/h6-10,13,15H,11-12,14H2,1-5H3.
What are the key properties of 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate is sourced from PubChem (CID 139795067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).