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

C16H30INO3 — CID 114774025

IUPACtert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCC1CCCCC1
InChIInChI=1S/C16H30INO3/c1-15(2,3)21-14(19)18-12-16(4,11-17)20-10-13-8-6-5-7-9-13/h13H,5-12H2,1-4H3,(H,18,19)
InChIKeyUAOAFJZYXRMZEL-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.30
Rot. Bonds6

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

tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate (PubChem CID 114774025) has the molecular formula C16H30INO3 and a molecular weight of 411.32 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
PubChem CID114774025
Molecular FormulaC16H30INO3
Molecular Weight411.32 g/mol
Exact Mass411.13
IUPAC Nametert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCC1CCCCC1
InChIInChI=1S/C16H30INO3/c1-15(2,3)21-14(19)18-12-16(4,11-17)20-10-13-8-6-5-7-9-13/h13H,5-12H2,1-4H3,(H,18,19)
InChIKeyUAOAFJZYXRMZEL-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
2-(cyclohexylmethyl)-2-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106489840
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
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-cyclohexylethylamino)-2-ethylbutyl]carbamate
CID 107251984
tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
CID 114772711
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate (CID 114774025) is tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CI)OCC1CCCCC1.
What is the InChIKey of tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate?
The InChIKey is UAOAFJZYXRMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO3/c1-15(2,3)21-14(19)18-12-16(4,11-17)20-10-13-8-6-5-7-9-13/h13H,5-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate?
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate has a molecular weight of 411.32 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate is sourced from PubChem (CID 114774025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).