tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C27H34FN2O3+ — CID 178150996

IUPACtert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(C(=O)C(Cc2ccc(C)cc2)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C27H34FN2O3/c1-18-7-10-21(11-8-18)15-23(22-12-9-19(2)24(28)16-22)25(31)29-13-14-30(20(3)17-29)26(32)33-27(4,5)6/h7-12,16,23H,13-15,17H2,1-6H3/q+1
InChIKeyNKYNFEYGIVSKGM-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178150996) has the molecular formula C27H34FN2O3+ and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
PubChem CID178150996
Molecular FormulaC27H34FN2O3+
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nametert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
SMILESCC1=[N+](C(=O)OC(C)(C)C)CCN(C(=O)C(Cc2ccc(C)cc2)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C27H34FN2O3/c1-18-7-10-21(11-8-18)15-23(22-12-9-19(2)24(28)16-22)25(31)29-13-14-30(20(3)17-29)26(32)33-27(4,5)6/h7-12,16,23H,13-15,17H2,1-6H3/q+1
InChIKeyNKYNFEYGIVSKGM-UHFFFAOYSA-N
XLogP5.02
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

t-Butyl 4-(2-(4-(t-butyl)phenyl)acetyl)piperazine-1-carboxylate
CID 155410002
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CID 10074015
4-[6,6-Bis-(4-fluoro-phenyl)-hexanoyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 20828399
(2R)-2-(3-fluoro-4-phenylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 24738134
tert-butyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazine-1-carboxylate
CID 52746343
Tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 55509876
tert-butyl (3R,4R)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990682
tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990708
tert-butyl (3S,4S)-4-[[2-(3,5-difluorophenyl)-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990750
tert-butyl (3S,4S)-4-[2-(3,5-dimethylphenyl)butanoyl-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990768
tert-butyl (3R,4R)-4-[[(2R)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990796
tert-butyl (3S,4S)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178150996) is tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CCN(C(=O)C(Cc2ccc(C)cc2)c2ccc(C)c(F)c2)C1.
What is the InChIKey of tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
The InChIKey is NKYNFEYGIVSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN2O3/c1-18-7-10-21(11-8-18)15-23(22-12-9-19(2)24(28)16-22)25(31)29-13-14-30(20(3)17-29)26(32)33-27(4,5)6/h7-12,16,23H,13-15,17H2,1-6H3/q+1.
What are the key properties of tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)propanoyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178150996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).