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

C16H30INO4 — CID 165494957

IUPACtert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCCOC(COC(C)(CI)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H30INO4/c1-6-20-13(12-7-8-12)9-21-16(5,10-17)11-18-14(19)22-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19)
InChIKeyYEEJLEKBIQSYHH-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.54
Rot. Bonds9

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

tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate (PubChem CID 165494957) has the molecular formula C16H30INO4 and a molecular weight of 427.32 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
PubChem CID165494957
Molecular FormulaC16H30INO4
Molecular Weight427.32 g/mol
Exact Mass427.12
IUPAC Nametert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCCOC(COC(C)(CI)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H30INO4/c1-6-20-13(12-7-8-12)9-21-16(5,10-17)11-18-14(19)22-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19)
InChIKeyYEEJLEKBIQSYHH-UHFFFAOYSA-N
XLogP3.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
CID 165489670
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-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
CID 165489568
tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
CID 114772321
tert-butyl N-[3-(dicyclopropylmethylamino)-2,2-difluoropropyl]carbamate
CID 104955558
tert-butyl N-(3-amino-2-cyclopropylpropyl)carbamate
CID 84723673
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate (CID 165494957) is tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate is CCOC(COC(C)(CI)CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate?
The InChIKey is YEEJLEKBIQSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO4/c1-6-20-13(12-7-8-12)9-21-16(5,10-17)11-18-14(19)22-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate?
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate has a molecular weight of 427.32 g/mol, XLogP of 3.54, 9 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-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate is sourced from PubChem (CID 165494957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).