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

C13H21F3N4O3 — CID 144563778

IUPACtert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\C(C)N(C(=O)OC(C)(C)C)CC(OC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H21F3N4O3/c1-7-9(17)20(10(18)13(14,15)16)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8,17-18H,6H2,1-5H3/b17-9+,18-10+
InChIKeyRALITMHRWMODNT-BEQMOXJMSA-N
MW338.33 g/mol
LogP2.42
Rot. Bonds1

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

tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 144563778) has the molecular formula C13H21F3N4O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID144563778
Molecular FormulaC13H21F3N4O3
Molecular Weight338.33 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\C(C)N(C(=O)OC(C)(C)C)CC(OC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H21F3N4O3/c1-7-9(17)20(10(18)13(14,15)16)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8,17-18H,6H2,1-5H3/b17-9+,18-10+
InChIKeyRALITMHRWMODNT-BEQMOXJMSA-N
XLogP2.42
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563749
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 144563778) is tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C1\C(C)N(C(=O)OC(C)(C)C)CC(OC)N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is RALITMHRWMODNT-BEQMOXJMSA-N. The full InChI is InChI=1S/C13H21F3N4O3/c1-7-9(17)20(10(18)13(14,15)16)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8,17-18H,6H2,1-5H3/b17-9+,18-10+.
What are the key properties of tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 144563778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).