tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate

C13H21F3N4O2 — CID 144563749

IUPACtert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(CC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H21F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9(17)20(8)10(18)13(14,15)16/h8,17-18H,5-7H2,1-4H3/b17-9+,18-10+
InChIKeyNGTIORVQMYLTFX-BEQMOXJMSA-N
MW322.33 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate

tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 144563749) has the molecular formula C13H21F3N4O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID144563749
Molecular FormulaC13H21F3N4O2
Molecular Weight322.33 g/mol
Exact Mass322.16
IUPAC Nametert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(CC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H21F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9(17)20(8)10(18)13(14,15)16/h8,17-18H,5-7H2,1-4H3/b17-9+,18-10+
InChIKeyNGTIORVQMYLTFX-BEQMOXJMSA-N
XLogP2.83
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.83
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'}

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Related Compounds

Tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563746
Tert-butyl 5-amino-3,3,6-trimethyl-4-(2,2,2-trifluoroethanimidoyl)-2,6-dihydropyrazin-4-ium-1-carboxylate
CID 144563756
Tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563757
Tert-butyl 5-ethyl-3-imino-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563767
Tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563778
tert-butyl 4-[N-[C-chloro-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
CID 173815043
Tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 131701369
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate
CID 23401061
tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
CID 89336937
Tert-butyl 4-propanimidoylpiperazine-1-carboxylate
CID 139528036
Tert-butyl 4-butanimidoylpiperazine-1-carboxylate
CID 143517285
tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate
CID 146396348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 144563749) is tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C1\CN(C(=O)OC(C)(C)C)CC(CC)N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is NGTIORVQMYLTFX-BEQMOXJMSA-N. The full InChI is InChI=1S/C13H21F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9(17)20(8)10(18)13(14,15)16/h8,17-18H,5-7H2,1-4H3/b17-9+,18-10+.
What are the key properties of tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 144563749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).