tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate

C16H30INO3 — CID 165489354

IUPACtert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
SMILESCCN(CC(C)(CI)OC1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30INO3/c1-6-18(14(19)21-15(2,3)4)12-16(5,11-17)20-13-9-7-8-10-13/h13H,6-12H2,1-5H3
InChIKeyQLAJLLZHMXCDIK-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate

tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate (PubChem CID 165489354) has the molecular formula C16H30INO3 and a molecular weight of 411.32 g/mol. Its IUPAC name is tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
PubChem CID165489354
Molecular FormulaC16H30INO3
Molecular Weight411.32 g/mol
Exact Mass411.13
IUPAC Nametert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
SMILESCCN(CC(C)(CI)OC1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30INO3/c1-6-18(14(19)21-15(2,3)4)12-16(5,11-17)20-13-9-7-8-10-13/h13H,6-12H2,1-5H3
InChIKeyQLAJLLZHMXCDIK-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
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-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
CID 114772611
tert-butyl N-ethyl-N-[3-iodo-2-(2-methoxy-2-methylbutoxy)-2-methylpropyl]carbamate
CID 165493556
tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate
CID 114772357
tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 104969743
tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165494761
tert-butyl N-(2-cyclopentyl-2-oxoethyl)-N-ethylcarbamate
CID 165468490
tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165486365
tert-butyl N-[[(2S)-1-(2-aminoethyl)piperidin-2-yl]methyl]-N-ethylcarbamate
CID 96553576
(1-chloro-3-iodo-2-methylpropan-2-yl)oxycyclohexane
CID 165477042
tert-butyl N-(3-bromo-2-hexoxy-2-methylpropyl)-N-ethylcarbamate
CID 104969650
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate (CID 165489354) is tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate is CCN(CC(C)(CI)OC1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate?
The InChIKey is QLAJLLZHMXCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO3/c1-6-18(14(19)21-15(2,3)4)12-16(5,11-17)20-13-9-7-8-10-13/h13H,6-12H2,1-5H3.
What are the key properties of tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate?
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate has a molecular weight of 411.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate is sourced from PubChem (CID 165489354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).