tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate

C9H18BrNO3 — CID 22712752

IUPACtert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCBr
InChIInChI=1S/C9H18BrNO3/c1-9(2,3)14-8(12)11-5-7-13-6-4-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyDMOPZPBTLCZSGL-UHFFFAOYSA-N
MW268.15 g/mol
LogP1.92
Rot. Bonds5

About tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate

tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate (PubChem CID 22712752) has the molecular formula C9H18BrNO3 and a molecular weight of 268.15 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate
PubChem CID22712752
Molecular FormulaC9H18BrNO3
Molecular Weight268.15 g/mol
Exact Mass267.05
IUPAC Nametert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCBr
InChIInChI=1S/C9H18BrNO3/c1-9(2,3)14-8(12)11-5-7-13-6-4-10/h4-7H2,1-3H3,(H,11,12)
InChIKeyDMOPZPBTLCZSGL-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate (CID 22712752) is tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCBr.
What is the InChIKey of tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate?
The InChIKey is DMOPZPBTLCZSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3/c1-9(2,3)14-8(12)11-5-7-13-6-4-10/h4-7H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate?
tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate has a molecular weight of 268.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromoethoxy)ethyl]carbamate is sourced from PubChem (CID 22712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).