tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate

C16H29F3N4O3 — CID 109465348

IUPACtert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29F3N4O3/c1-5-20-13(21-7-6-8-25-11-16(17,18)19)22-12-9-23(10-12)14(24)26-15(2,3)4/h12H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyPXCVVMLLWLDGKU-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.13
Rot. Bonds7

About tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465348) has the molecular formula C16H29F3N4O3 and a molecular weight of 382.43 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465348
Molecular FormulaC16H29F3N4O3
Molecular Weight382.43 g/mol
Exact Mass382.22
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29F3N4O3/c1-5-20-13(21-7-6-8-25-11-16(17,18)19)22-12-9-23(10-12)14(24)26-15(2,3)4/h12H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyPXCVVMLLWLDGKU-UHFFFAOYSA-N
XLogP2.13
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465347
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465703
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465704
tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465885
tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465886
tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466115
tert-butyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466116
tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466162
tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466763
tert-butyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465348) is tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CCCOCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is PXCVVMLLWLDGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O3/c1-5-20-13(21-7-6-8-25-11-16(17,18)19)22-12-9-23(10-12)14(24)26-15(2,3)4/h12H,5-11H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).