ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate

C25H29FN2O5 — CID 142589796

IUPACethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/CCC(C)=O)cc2C1=O
InChIInChI=1S/C25H29FN2O5/c1-4-33-24(30)15-21(19-9-10-23(32-3)20(26)14-19)28-12-11-27-16-18(13-22(27)25(28)31)8-6-5-7-17(2)29/h6,8-10,13-14,16,21H,4-5,7,11-12,15H2,1-3H3/b8-6+/t21-/m0/s1
InChIKeyJKENOSJXNUFNJU-PVHVJQTOSA-N
MW456.51 g/mol
LogP4.17
Rot. Bonds10

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate (PubChem CID 142589796) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
PubChem CID142589796
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/CCC(C)=O)cc2C1=O
InChIInChI=1S/C25H29FN2O5/c1-4-33-24(30)15-21(19-9-10-23(32-3)20(26)14-19)28-12-11-27-16-18(13-22(27)25(28)31)8-6-5-7-17(2)29/h6,8-10,13-14,16,21H,4-5,7,11-12,15H2,1-3H3/b8-6+/t21-/m0/s1
InChIKeyJKENOSJXNUFNJU-PVHVJQTOSA-N
XLogP4.17
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate
CID 142589767
ethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate;methane;methanol;oxolane
CID 165072456
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid
CID 139450794
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
ethyl 3-(7-formyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 166876487
ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate
CID 134499433
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]propanoate
CID 57176154

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate (CID 142589796) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(/C=C/CCC(C)=O)cc2C1=O.
What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?
The InChIKey is JKENOSJXNUFNJU-PVHVJQTOSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-4-33-24(30)15-21(19-9-10-23(32-3)20(26)14-19)28-12-11-27-16-18(13-22(27)25(28)31)8-6-5-7-17(2)29/h6,8-10,13-14,16,21H,4-5,7,11-12,15H2,1-3H3/b8-6+/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate?
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate has a molecular weight of 456.51 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-oxo-7-[(E)-5-oxohex-1-enyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoate is sourced from PubChem (CID 142589796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).