tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate

C15H28INO4 — CID 165493519

IUPACtert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCCOC1CCC1
InChIInChI=1S/C15H28INO4/c1-14(2,3)21-13(18)17-11-15(4,10-16)20-9-8-19-12-6-5-7-12/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyQKLUJMTUQAWAJB-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate

tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate (PubChem CID 165493519) has the molecular formula C15H28INO4 and a molecular weight of 413.30 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
PubChem CID165493519
Molecular FormulaC15H28INO4
Molecular Weight413.30 g/mol
Exact Mass413.11
IUPAC Nametert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCCOC1CCC1
InChIInChI=1S/C15H28INO4/c1-14(2,3)21-13(18)17-11-15(4,10-16)20-9-8-19-12-6-5-7-12/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyQKLUJMTUQAWAJB-UHFFFAOYSA-N
XLogP3.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
CID 114772711
tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
CID 114772321
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
CID 165489568
tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
CID 165489441
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
CID 165489670
tert-butyl N-[2-(2-cyclohexyloxyethylamino)propyl]carbamate
CID 103389977
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate (CID 165493519) is tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CI)OCCOC1CCC1.
What is the InChIKey of tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The InChIKey is QKLUJMTUQAWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28INO4/c1-14(2,3)21-13(18)17-11-15(4,10-16)20-9-8-19-12-6-5-7-12/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate?
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate has a molecular weight of 413.30 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate is sourced from PubChem (CID 165493519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).