tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate

C13H19IN2O3 — CID 107241835

IUPACtert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(I)o2)C1
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)19-12(17)16-7-9(8-16)15-6-10-4-5-11(14)18-10/h4-5,9,15H,6-8H2,1-3H3
InChIKeyHVXCWSXJGVOBIO-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate (PubChem CID 107241835) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate
PubChem CID107241835
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Nametert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(I)o2)C1
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)19-12(17)16-7-9(8-16)15-6-10-4-5-11(14)18-10/h4-5,9,15H,6-8H2,1-3H3
InChIKeyHVXCWSXJGVOBIO-UHFFFAOYSA-N
XLogP2.59
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]azetidine-1-carboxylate
CID 103748609
tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
CID 103699049
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate (CID 107241835) is tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(I)o2)C1.
What is the InChIKey of tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate?
The InChIKey is HVXCWSXJGVOBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-13(2,3)19-12(17)16-7-9(8-16)15-6-10-4-5-11(14)18-10/h4-5,9,15H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate has a molecular weight of 378.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 107241835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).