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

C15H30INO4 — CID 114772611

IUPACtert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
SMILESCCOCCOC(C)(CI)CN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30INO4/c1-7-17(13(18)21-14(3,4)5)12-15(6,11-16)20-10-9-19-8-2/h7-12H2,1-6H3
InChIKeyKGHFCJDAAHXDKR-UHFFFAOYSA-N
MW415.31 g/mol
LogP3.49
Rot. Bonds9

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

tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate (PubChem CID 114772611) has the molecular formula C15H30INO4 and a molecular weight of 415.31 g/mol. Its IUPAC name is tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
PubChem CID114772611
Molecular FormulaC15H30INO4
Molecular Weight415.31 g/mol
Exact Mass415.12
IUPAC Nametert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate
SMILESCCOCCOC(C)(CI)CN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30INO4/c1-7-17(13(18)21-14(3,4)5)12-15(6,11-16)20-10-9-19-8-2/h7-12H2,1-6H3
InChIKeyKGHFCJDAAHXDKR-UHFFFAOYSA-N
XLogP3.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate (CID 114772611) is tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate is CCOCCOC(C)(CI)CN(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate?
The InChIKey is KGHFCJDAAHXDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30INO4/c1-7-17(13(18)21-14(3,4)5)12-15(6,11-16)20-10-9-19-8-2/h7-12H2,1-6H3.
What are the key properties of tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate?
tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate has a molecular weight of 415.31 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-ethoxyethoxy)-3-iodo-2-methylpropyl]-N-ethylcarbamate is sourced from PubChem (CID 114772611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).