tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

C13H25FN4O2 — CID 109465532

IUPACtert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCF)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-8-10(9-18)17-11(15-4)16-7-5-6-14/h10H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyHZHYPYNVCLEBBT-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.13
Rot. Bonds4

About tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465532) has the molecular formula C13H25FN4O2 and a molecular weight of 288.37 g/mol. Its IUPAC name is tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465532
Molecular FormulaC13H25FN4O2
Molecular Weight288.37 g/mol
Exact Mass288.20
IUPAC Nametert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCF)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-8-10(9-18)17-11(15-4)16-7-5-6-14/h10H,5-9H2,1-4H3,(H2,15,16,17)
InChIKeyHZHYPYNVCLEBBT-UHFFFAOYSA-N
XLogP1.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465816
tert-butyl 3-[[N'-methyl-N-[3-(oxan-4-yloxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466445
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate (CID 109465532) is tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCF)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is HZHYPYNVCLEBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN4O2/c1-13(2,3)20-12(19)18-8-10(9-18)17-11(15-4)16-7-5-6-14/h10H,5-9H2,1-4H3,(H2,15,16,17).
What are the key properties of tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).