2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate

C21H25FN2O4 — CID 66584850

IUPAC2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)c1c(-c2cccc(F)c2)cn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H25FN2O4/c1-5-27-19(25)18-16(14-7-6-8-15(22)11-14)12-23-9-10-24(13-17(18)23)20(26)28-21(2,3)4/h6-8,11-12H,5,9-10,13H2,1-4H3
InChIKeyYJSGMORMRHBQGL-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.22
Rot. Bonds3

About 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate

2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (PubChem CID 66584850) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
PubChem CID66584850
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)c1c(-c2cccc(F)c2)cn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H25FN2O4/c1-5-27-19(25)18-16(14-7-6-8-15(22)11-14)12-23-9-10-24(13-17(18)23)20(26)28-21(2,3)4/h6-8,11-12H,5,9-10,13H2,1-4H3
InChIKeyYJSGMORMRHBQGL-UHFFFAOYSA-N
XLogP4.22
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (CID 66584850) is 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is CCOC(=O)c1c(-c2cccc(F)c2)cn2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The InChIKey is YJSGMORMRHBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-5-27-19(25)18-16(14-7-6-8-15(22)11-14)12-23-9-10-24(13-17(18)23)20(26)28-21(2,3)4/h6-8,11-12H,5,9-10,13H2,1-4H3.
What are the key properties of 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate has a molecular weight of 388.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-ethyl 7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is sourced from PubChem (CID 66584850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).