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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Related Compounds

tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149821
3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid
CID 178151327
tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151492
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
CID 178149091
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151496
tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150202
tert-butyl (2R)-2-methyl-4-[(2S)-2-[5-methyl-2-(methylcarbamoyl)-4-[(3-methyl-2-pyridinyl)carbamoyl]phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151083
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150289
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
CID 178150232
tert-butyl (2R)-4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-methoxycarbonyl-5-methyl-2-(oxolan-2-yl)phenoxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149698
1-[2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 117068544

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).