tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C23H35N2O3+ — CID 178151496

IUPACtert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESC/C=C/OC(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C23H35N2O3/c1-8-13-27-21(20-10-9-17(2)18(3)14-20)16-24-11-12-25(19(4)15-24)22(26)28-23(5,6)7/h8-10,13-14,21H,11-12,15-16H2,1-7H3/q+1/b13-8+
InChIKeyRUULIPAPZOKTBT-MDWZMJQESA-N
MW387.54 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178151496) has the molecular formula C23H35N2O3+ and a molecular weight of 387.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178151496
Molecular FormulaC23H35N2O3+
Molecular Weight387.54 g/mol
Exact Mass387.26
IUPAC Nametert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESC/C=C/OC(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C)c(C)c1
InChIInChI=1S/C23H35N2O3/c1-8-13-27-21(20-10-9-17(2)18(3)14-20)16-24-11-12-25(19(4)15-24)22(26)28-23(5,6)7/h8-10,13-14,21H,11-12,15-16H2,1-7H3/q+1/b13-8+
InChIKeyRUULIPAPZOKTBT-MDWZMJQESA-N
XLogP4.62
TPSA41.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150512
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
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 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149821
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
CID 178149666
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 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
CID 178149265
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
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
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is C/C=C/OC(CN1CC[N+](C(=O)OC(C)(C)C)=C(C)C1)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is RUULIPAPZOKTBT-MDWZMJQESA-N. The full InChI is InChI=1S/C23H35N2O3/c1-8-13-27-21(20-10-9-17(2)18(3)14-20)16-24-11-12-25(19(4)15-24)22(26)28-23(5,6)7/h8-10,13-14,21H,11-12,15-16H2,1-7H3/q+1/b13-8+.
What are the key properties of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 387.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-[(E)-prop-1-enoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178151496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).