tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate

C14H24F3N4O2+ — CID 144563756

IUPACtert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate
SMILES[H]/N=C(/[N+]1=C(N)C(C)N(C(=O)OC(C)(C)C)CC1(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N4O2/c1-8-9(18)21(10(19)14(15,16)17)13(5,6)7-20(8)11(22)23-12(2,3)4/h8,18-19H,7H2,1-6H3/p+1/b19-10+
InChIKeyHWOMJKWSWRPEFA-VXLYETTFSA-O
MW337.37 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate

tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate (PubChem CID 144563756) has the molecular formula C14H24F3N4O2+ and a molecular weight of 337.37 g/mol. Its IUPAC name is tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate
PubChem CID144563756
Molecular FormulaC14H24F3N4O2+
Molecular Weight337.37 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate
SMILES[H]/N=C(/[N+]1=C(N)C(C)N(C(=O)OC(C)(C)C)CC1(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N4O2/c1-8-9(18)21(10(19)14(15,16)17)13(5,6)7-20(8)11(22)23-12(2,3)4/h8,18-19H,7H2,1-6H3/p+1/b19-10+
InChIKeyHWOMJKWSWRPEFA-VXLYETTFSA-O
XLogP2.31
TPSA82.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563746
Tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563749
Tert-butyl 5-ethyl-3-imino-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563767
tert-butyl 6-(2,2,2-trifluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397878
tert-butyl 6-(3,3,3-trifluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398141
tert-butyl 6-(2,2-difluoroethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398288
tert-butyl 6-(4,4,4-trifluorobutylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398290
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
tert-butyl 6-[[1-(trifluoromethyl)cyclopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106214986
tert-butyl 6-(2,2,3,3-tetrafluoropropylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106293719
tert-butyl 6-[2-(dimethylamino)propylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397984
tert-butyl 6-[[2-(dimethylamino)-2-methylpropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate (CID 144563756) is tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate is [H]/N=C(/[N+]1=C(N)C(C)N(C(=O)OC(C)(C)C)CC1(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate?
The InChIKey is HWOMJKWSWRPEFA-VXLYETTFSA-O. The full InChI is InChI=1S/C14H23F3N4O2/c1-8-9(18)21(10(19)14(15,16)17)13(5,6)7-20(8)11(22)23-12(2,3)4/h8,18-19H,7H2,1-6H3/p+1/b19-10+.
What are the key properties of tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate?
tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate is sourced from PubChem (CID 144563756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).