tert-butyl N-(2-bromoethyl)carbamate

C7H14BrNO2 — CID 4103526

IUPACtert-butyl N-(2-bromoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCBr
InChIInChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
InChIKeyTZRQZPMQUXEZMC-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.91
Rot. Bonds2

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

tert-butyl N-(2-bromoethyl)carbamate (PubChem CID 4103526) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate
PubChem CID4103526
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCBr
InChIInChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
InChIKeyTZRQZPMQUXEZMC-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate (CID 4103526) is tert-butyl N-(2-bromoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate is CC(C)(C)OC(=O)NCCBr.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate?
The InChIKey is TZRQZPMQUXEZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate?
tert-butyl N-(2-bromoethyl)carbamate has a molecular weight of 224.10 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate is sourced from PubChem (CID 4103526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).