tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate

C13H23F3N4O2 — CID 111800796

IUPACtert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16/h4-9H2,1-3H3,(H2,17,18)
InChIKeyWLHSRFJMQPEDHI-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111800796) has the molecular formula C13H23F3N4O2 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111800796
Molecular FormulaC13H23F3N4O2
Molecular Weight324.35 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16/h4-9H2,1-3H3,(H2,17,18)
InChIKeyWLHSRFJMQPEDHI-UHFFFAOYSA-N
XLogP1.81
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111800796) is tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is WLHSRFJMQPEDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2/c1-12(2,3)22-11(21)20-8-6-19(7-9-20)10(17)18-5-4-13(14,15)16/h4-9H2,1-3H3,(H2,17,18).
What are the key properties of tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111800796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).