tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate

C18H34BrNO3 — CID 165486365

IUPACtert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
SMILESCCC(OC(C)(CBr)CN(CC)C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C18H34BrNO3/c1-7-15(14-10-9-11-14)22-18(6,12-19)13-20(8-2)16(21)23-17(3,4)5/h14-15H,7-13H2,1-6H3
InChIKeyLOEFZPMDTAHPMC-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate

tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate (PubChem CID 165486365) has the molecular formula C18H34BrNO3 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
PubChem CID165486365
Molecular FormulaC18H34BrNO3
Molecular Weight392.38 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
SMILESCCC(OC(C)(CBr)CN(CC)C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C18H34BrNO3/c1-7-15(14-10-9-11-14)22-18(6,12-19)13-20(8-2)16(21)23-17(3,4)5/h14-15H,7-13H2,1-6H3
InChIKeyLOEFZPMDTAHPMC-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165494761
tert-butyl N-[3-bromo-2-methyl-2-(4-methylpentoxy)propyl]-N-ethylcarbamate
CID 104969640
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-(2-cyclopentyloxy-3-iodo-2-methylpropyl)-N-ethylcarbamate
CID 165489354
tert-butyl N-(2-cyclopentyl-2-oxoethyl)-N-ethylcarbamate
CID 165468490
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-ethyl-N-[(3R)-3-hydroxypentyl]carbamate
CID 89169679
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
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-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate (CID 165486365) is tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate is CCC(OC(C)(CBr)CN(CC)C(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate?
The InChIKey is LOEFZPMDTAHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrNO3/c1-7-15(14-10-9-11-14)22-18(6,12-19)13-20(8-2)16(21)23-17(3,4)5/h14-15H,7-13H2,1-6H3.
What are the key properties of tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate?
tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate has a molecular weight of 392.38 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-(1-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate is sourced from PubChem (CID 165486365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).