tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate

C16H30BrNO4 — CID 165489441

IUPACtert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCCOCC1CCC1
InChIInChI=1S/C16H30BrNO4/c1-15(2,3)22-14(19)18-12-16(4,11-17)21-9-8-20-10-13-6-5-7-13/h13H,5-12H2,1-4H3,(H,18,19)
InChIKeyYGNQSJCAODNZCV-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate

tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate (PubChem CID 165489441) has the molecular formula C16H30BrNO4 and a molecular weight of 380.32 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
PubChem CID165489441
Molecular FormulaC16H30BrNO4
Molecular Weight380.32 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCCOCC1CCC1
InChIInChI=1S/C16H30BrNO4/c1-15(2,3)22-14(19)18-12-16(4,11-17)21-9-8-20-10-13-6-5-7-13/h13H,5-12H2,1-4H3,(H,18,19)
InChIKeyYGNQSJCAODNZCV-UHFFFAOYSA-N
XLogP3.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[3-bromo-2-[(2-tert-butylcyclopropyl)methoxy]-2-methylpropyl]carbamate
CID 165489760
2-cyclopropyl-2-(cyclopropylmethoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106931599
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-[2-[(1-acetylpiperidin-4-yl)methoxy]ethyl]carbamate
CID 176845406
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
tert-butyl N-[2-[3-(cyclopropylmethoxy)propylamino]propyl]carbamate
CID 103387621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate (CID 165489441) is tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CBr)OCCOCC1CCC1.
What is the InChIKey of tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate?
The InChIKey is YGNQSJCAODNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO4/c1-15(2,3)22-14(19)18-12-16(4,11-17)21-9-8-20-10-13-6-5-7-13/h13H,5-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate?
tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate has a molecular weight of 380.32 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate is sourced from PubChem (CID 165489441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).