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

C17H32BrNO3 — CID 165494761

IUPACtert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
SMILESCCN(CC(C)(CBr)OC(C)C1CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32BrNO3/c1-7-19(15(20)22-16(3,4)5)12-17(6,11-18)21-13(2)14-9-8-10-14/h13-14H,7-12H2,1-6H3
InChIKeyQZJZOLSEQLJZQJ-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.60
Rot. Bonds7

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

tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate (PubChem CID 165494761) has the molecular formula C17H32BrNO3 and a molecular weight of 378.35 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
PubChem CID165494761
Molecular FormulaC17H32BrNO3
Molecular Weight378.35 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate
SMILESCCN(CC(C)(CBr)OC(C)C1CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32BrNO3/c1-7-19(15(20)22-16(3,4)5)12-17(6,11-18)21-13(2)14-9-8-10-14/h13-14H,7-12H2,1-6H3
InChIKeyQZJZOLSEQLJZQJ-UHFFFAOYSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.60
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-cyclobutylpropoxy)-2-methylpropyl]-N-ethylcarbamate
CID 165486365
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-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566278
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
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-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate (CID 165494761) is tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate is CCN(CC(C)(CBr)OC(C)C1CCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate?
The InChIKey is QZJZOLSEQLJZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BrNO3/c1-7-19(15(20)22-16(3,4)5)12-17(6,11-18)21-13(2)14-9-8-10-14/h13-14H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate?
tert-butyl N-[3-bromo-2-(1-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate has a molecular weight of 378.35 g/mol, XLogP of 4.60, 7 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-cyclobutylethoxy)-2-methylpropyl]-N-ethylcarbamate is sourced from PubChem (CID 165494761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).