tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate

C15H30BrNO3 — CID 147498058

IUPACtert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CBr)COCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30BrNO3/c1-13(2,3)20-12(18)17-9-15(6,7)11-19-10-14(4,5)8-16/h8-11H2,1-7H3,(H,17,18)
InChIKeyFGWHFWFGKQQHNR-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate

tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate (PubChem CID 147498058) has the molecular formula C15H30BrNO3 and a molecular weight of 352.31 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
PubChem CID147498058
Molecular FormulaC15H30BrNO3
Molecular Weight352.31 g/mol
Exact Mass351.14
IUPAC Nametert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(CBr)COCC(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30BrNO3/c1-13(2,3)20-12(18)17-9-15(6,7)11-19-10-14(4,5)8-16/h8-11H2,1-7H3,(H,17,18)
InChIKeyFGWHFWFGKQQHNR-UHFFFAOYSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-(2-hydroxy-2-methylpropoxy)-2,2-dimethylpropyl]carbamate
CID 123711756
tert-butyl N-[3-(3-azido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 166914726
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate
CID 65142819
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-[2,2-dimethyl-3-[3-[(2-methyl-2-methylsulfanylcarbothioylsulfanylpropanoyl)amino]propoxy]propyl]carbamate
CID 156545513
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-[4-[[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-2,2-dimethylbutyl]carbamate
CID 139538581
tert-butyl N-(3-ethylsulfanyl-2,2-dimethylpropyl)carbamate
CID 166127236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate (CID 147498058) is tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate is CC(C)(CBr)COCC(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate?
The InChIKey is FGWHFWFGKQQHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrNO3/c1-13(2,3)20-12(18)17-9-15(6,7)11-19-10-14(4,5)8-16/h8-11H2,1-7H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate has a molecular weight of 352.31 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 147498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).