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

C15H30INO4 — CID 114772357

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

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

tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate (PubChem CID 114772357) has the molecular formula C15H30INO4 and a molecular weight of 415.31 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate
PubChem CID114772357
Molecular FormulaC15H30INO4
Molecular Weight415.31 g/mol
Exact Mass415.12
IUPAC Nametert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate
SMILESCCN(CC(C)(CI)OCCCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30INO4/c1-7-17(13(18)21-14(2,3)4)12-15(5,11-16)20-10-8-9-19-6/h7-12H2,1-6H3
InChIKeyDAZCRDWZCHYYCO-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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Related Compounds

tert-butyl N-ethyl-N-[3-iodo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 104969743
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-(3-bromo-2-butoxy-2-methylpropyl)-N-ethylcarbamate
CID 114772049
tert-butyl N-(3-bromo-2-hexoxy-2-methylpropyl)-N-ethylcarbamate
CID 104969650
tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
CID 104969640
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
CID 165489354
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 102998322
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate (CID 114772357) is tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate is CCN(CC(C)(CI)OCCCOC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate?
The InChIKey is DAZCRDWZCHYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30INO4/c1-7-17(13(18)21-14(2,3)4)12-15(5,11-16)20-10-8-9-19-6/h7-12H2,1-6H3.
What are the key properties of tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate?
tert-butyl N-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate 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-ethyl-N-[3-iodo-2-(3-methoxypropoxy)-2-methylpropyl]carbamate is sourced from PubChem (CID 114772357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).