ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate

C13H15FN2O3 — CID 166417590

IUPACethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESC=C(F)C(=O)N1CCn2cc(C(=O)OCC)cc2C1
InChIInChI=1S/C13H15FN2O3/c1-3-19-13(18)10-6-11-8-16(12(17)9(2)14)5-4-15(11)7-10/h6-7H,2-5,8H2,1H3
InChIKeyIIWZKOSPHHWAPZ-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate

ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 166417590) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID166417590
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Nameethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESC=C(F)C(=O)N1CCn2cc(C(=O)OCC)cc2C1
InChIInChI=1S/C13H15FN2O3/c1-3-19-13(18)10-6-11-8-16(12(17)9(2)14)5-4-15(11)7-10/h6-7H,2-5,8H2,1H3
InChIKeyIIWZKOSPHHWAPZ-UHFFFAOYSA-N
XLogP1.49
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
CID 160664243
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 4-(2-fluoroprop-2-enoyl)benzoate
CID 11253028
ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 169082501
ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 129199068
ethyl 2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 154663343
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 9-ethyl-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464710
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-methylpyrrolo[2,1-b][1,3]thiazole-6-carboxylate
CID 155060092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate (CID 166417590) is ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate is C=C(F)C(=O)N1CCn2cc(C(=O)OCC)cc2C1.
What is the InChIKey of ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is IIWZKOSPHHWAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-3-19-13(18)10-6-11-8-16(12(17)9(2)14)5-4-15(11)7-10/h6-7H,2-5,8H2,1H3.
What are the key properties of ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 266.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 166417590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).