tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate

C12H22N2O3 — CID 67451786

IUPACtert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCOC1=NCCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H22N2O3/c1-6-16-10-9(2)14(8-7-13-10)11(15)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyVQXLQBCWWLKVDP-VIFPVBQESA-N
MW242.32 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate

tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 67451786) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID67451786
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCOC1=NCCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H22N2O3/c1-6-16-10-9(2)14(8-7-13-10)11(15)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyVQXLQBCWWLKVDP-VIFPVBQESA-N
XLogP2.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (5R)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 126540381
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
CID 118950480
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
6-O-tert-butyl 3-O-ethyl 7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 165143435
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 67451786) is tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate is CCOC1=NCCN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is VQXLQBCWWLKVDP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-16-10-9(2)14(8-7-13-10)11(15)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 67451786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).