tert-butyl N-(bromomethyl)carbamate

C6H12BrNO2 — CID 20614913

IUPACtert-butyl N-(bromomethyl)carbamate
SMILESCC(C)(C)OC(=O)NCBr
InChIInChI=1S/C6H12BrNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9)
InChIKeyXJJRKGAZNGXULV-UHFFFAOYSA-N
MW210.07 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl N-(bromomethyl)carbamate

tert-butyl N-(bromomethyl)carbamate (PubChem CID 20614913) has the molecular formula C6H12BrNO2 and a molecular weight of 210.07 g/mol. Its IUPAC name is tert-butyl N-(bromomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(bromomethyl)carbamate
PubChem CID20614913
Molecular FormulaC6H12BrNO2
Molecular Weight210.07 g/mol
Exact Mass209.01
IUPAC Nametert-butyl N-(bromomethyl)carbamate
SMILESCC(C)(C)OC(=O)NCBr
InChIInChI=1S/C6H12BrNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9)
InChIKeyXJJRKGAZNGXULV-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-(trimethylsilylmethyl)carbamate
CID 45092007
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(bromomethyl)carbamate?
The IUPAC name of tert-butyl N-(bromomethyl)carbamate (CID 20614913) is tert-butyl N-(bromomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(bromomethyl)carbamate?
The canonical SMILES for tert-butyl N-(bromomethyl)carbamate is CC(C)(C)OC(=O)NCBr.
What is the InChIKey of tert-butyl N-(bromomethyl)carbamate?
The InChIKey is XJJRKGAZNGXULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl N-(bromomethyl)carbamate?
tert-butyl N-(bromomethyl)carbamate has a molecular weight of 210.07 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(bromomethyl)carbamate is sourced from PubChem (CID 20614913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).