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

C17H23FN2O3 — CID 71225040

IUPACtert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCOC1=NCCN(C(=O)OC(C)(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c1-5-22-15-14(12-6-8-13(18)9-7-12)20(11-10-19-15)16(21)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3
InChIKeyLNHISIHNUSNJBS-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.55
Rot. Bonds2

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

tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate (PubChem CID 71225040) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
PubChem CID71225040
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate
SMILESCCOC1=NCCN(C(=O)OC(C)(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O3/c1-5-22-15-14(12-6-8-13(18)9-7-12)20(11-10-19-15)16(21)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3
InChIKeyLNHISIHNUSNJBS-UHFFFAOYSA-N
XLogP3.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The IUPAC name of tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate (CID 71225040) is tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate is CCOC1=NCCN(C(=O)OC(C)(C)C)C1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
The InChIKey is LNHISIHNUSNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-5-22-15-14(12-6-8-13(18)9-7-12)20(11-10-19-15)16(21)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate?
tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethoxy-5-(4-fluorophenyl)-3,5-dihydro-2H-pyrazine-4-carboxylate is sourced from PubChem (CID 71225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).