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

C12H19F3N4O3 — CID 144563757

IUPACtert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(OC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C12H19F3N4O3/c1-11(2,3)22-10(20)18-5-7(16)19(8(6-18)21-4)9(17)12(13,14)15/h8,16-17H,5-6H2,1-4H3/b16-7+,17-9+
InChIKeyRVLNIRXZHCDDJM-UGPOXXRUSA-N
MW324.30 g/mol
LogP2.03
Rot. Bonds1

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

tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 144563757) has the molecular formula C12H19F3N4O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID144563757
Molecular FormulaC12H19F3N4O3
Molecular Weight324.30 g/mol
Exact Mass324.14
IUPAC Nametert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(OC)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C12H19F3N4O3/c1-11(2,3)22-10(20)18-5-7(16)19(8(6-18)21-4)9(17)12(13,14)15/h8,16-17H,5-6H2,1-4H3/b16-7+,17-9+
InChIKeyRVLNIRXZHCDDJM-UGPOXXRUSA-N
XLogP2.03
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.03
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 3-imino-5-methoxy-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563778
tert-butyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398165
tert-butyl 6-[2-(2,2-difluoroethoxy)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105912977
Tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 131701369
Tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate
CID 169219865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 144563757) is tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C1\CN(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-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is RVLNIRXZHCDDJM-UGPOXXRUSA-N. The full InChI is InChI=1S/C12H19F3N4O3/c1-11(2,3)22-10(20)18-5-7(16)19(8(6-18)21-4)9(17)12(13,14)15/h8,16-17H,5-6H2,1-4H3/b16-7+,17-9+.
What are the key properties of tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 2.03, 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-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 144563757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).