tert-butyl N-(2-bromoacetyl)carbamate

C7H12BrNO3 — CID 46224013

IUPACtert-butyl N-(2-bromoacetyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-7(2,3)12-6(11)9-5(10)4-8/h4H2,1-3H3,(H,9,10,11)
InChIKeyPIBOUPWSAWJWMG-UHFFFAOYSA-N
MW238.08 g/mol
LogP1.43
Rot. Bonds1

About tert-butyl N-(2-bromoacetyl)carbamate

tert-butyl N-(2-bromoacetyl)carbamate (PubChem CID 46224013) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is tert-butyl N-(2-bromoacetyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromoacetyl)carbamate
PubChem CID46224013
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Nametert-butyl N-(2-bromoacetyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-7(2,3)12-6(11)9-5(10)4-8/h4H2,1-3H3,(H,9,10,11)
InChIKeyPIBOUPWSAWJWMG-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 51.43
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-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[3-(tert-butylamino)propanoyl]carbamate
CID 87756402
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
CID 104701941
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-methylcarbamate;ethane
CID 142957488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoacetyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromoacetyl)carbamate (CID 46224013) is tert-butyl N-(2-bromoacetyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromoacetyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromoacetyl)carbamate is CC(C)(C)OC(=O)NC(=O)CBr.
What is the InChIKey of tert-butyl N-(2-bromoacetyl)carbamate?
The InChIKey is PIBOUPWSAWJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3/c1-7(2,3)12-6(11)9-5(10)4-8/h4H2,1-3H3,(H,9,10,11).
What are the key properties of tert-butyl N-(2-bromoacetyl)carbamate?
tert-butyl N-(2-bromoacetyl)carbamate has a molecular weight of 238.08 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoacetyl)carbamate is sourced from PubChem (CID 46224013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).