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

C12H19F3N4O2 — CID 144563746

IUPACtert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(C)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-7-5-18(10(20)21-11(2,3)4)6-8(16)19(7)9(17)12(13,14)15/h7,16-17H,5-6H2,1-4H3/b16-8+,17-9+
InChIKeyOQSMKGUQRTVQGC-GONBZBRSSA-N
MW308.30 g/mol
LogP2.44
Rot. Bonds

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

tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 144563746) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID144563746
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CC(C)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C12H19F3N4O2/c1-7-5-18(10(20)21-11(2,3)4)6-8(16)19(7)9(17)12(13,14)15/h7,16-17H,5-6H2,1-4H3/b16-8+,17-9+
InChIKeyOQSMKGUQRTVQGC-GONBZBRSSA-N
XLogP2.44
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.44
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 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
CID 139338179
Tert-butyl 3-ethyl-5-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563749
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-[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]piperazine-1-carboxylate
CID 162605351
tert-butyl 4-[N-[C-chloro-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
CID 173815043
tert-butyl 6-(4,4,4-trifluorobutan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105940375
Tert-butyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 131701369
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate
CID 23401061
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
CID 69132067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 144563746) is tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C1\CN(C(=O)OC(C)(C)C)CC(C)N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is OQSMKGUQRTVQGC-GONBZBRSSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-7-5-18(10(20)21-11(2,3)4)6-8(16)19(7)9(17)12(13,14)15/h7,16-17H,5-6H2,1-4H3/b16-8+,17-9+.
What are the key properties of tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 144563746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).