tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C28H33F3IN2O5+ — CID 178150834

IUPACtert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C28H33F3IN2O5/c1-17-12-23(22(32)14-21(17)25(35)37-6)38-24(19-8-7-9-20(13-19)28(29,30)31)16-33-10-11-34(18(2)15-33)26(36)39-27(3,4)5/h7-9,12-14,24H,10-11,15-16H2,1-6H3/q+1/t24-/m1/s1
InChIKeyFBERECOXZZNKNR-XMMPIXPASA-N
MW661.48 g/mol
LogP6.25
Rot. Bonds6

About tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150834) has the molecular formula C28H33F3IN2O5+ and a molecular weight of 661.48 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150834
Molecular FormulaC28H33F3IN2O5+
Molecular Weight661.48 g/mol
Exact Mass661.14
IUPAC Nametert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCOC(=O)c1cc(I)c(O[C@H](CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C28H33F3IN2O5/c1-17-12-23(22(32)14-21(17)25(35)37-6)38-24(19-8-7-9-20(13-19)28(29,30)31)16-33-10-11-34(18(2)15-33)26(36)39-27(3,4)5/h7-9,12-14,24H,10-11,15-16H2,1-6H3/q+1/t24-/m1/s1
InChIKeyFBERECOXZZNKNR-XMMPIXPASA-N
XLogP6.25
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178150834) is tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is COC(=O)c1cc(I)c(O[C@H](CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is FBERECOXZZNKNR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3IN2O5/c1-17-12-23(22(32)14-21(17)25(35)37-6)38-24(19-8-7-9-20(13-19)28(29,30)31)16-33-10-11-34(18(2)15-33)26(36)39-27(3,4)5/h7-9,12-14,24H,10-11,15-16H2,1-6H3/q+1/t24-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 661.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-(2-iodo-4-methoxycarbonyl-5-methylphenoxy)-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).