tert-butyl N-(1-bromoethyl)-N-methylcarbamate

C8H16BrNO2 — CID 90196898

IUPACtert-butyl N-(1-bromoethyl)-N-methylcarbamate
SMILESCC(Br)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(9)10(5)7(11)12-8(2,3)4/h6H,1-5H3
InChIKeyAAIZLERPCMPOBQ-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl N-(1-bromoethyl)-N-methylcarbamate

tert-butyl N-(1-bromoethyl)-N-methylcarbamate (PubChem CID 90196898) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is tert-butyl N-(1-bromoethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromoethyl)-N-methylcarbamate
PubChem CID90196898
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametert-butyl N-(1-bromoethyl)-N-methylcarbamate
SMILESCC(Br)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(9)10(5)7(11)12-8(2,3)4/h6H,1-5H3
InChIKeyAAIZLERPCMPOBQ-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromoethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-bromoethyl)-N-methylcarbamate (CID 90196898) is tert-butyl N-(1-bromoethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-bromoethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-bromoethyl)-N-methylcarbamate is CC(Br)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-bromoethyl)-N-methylcarbamate?
The InChIKey is AAIZLERPCMPOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-6(9)10(5)7(11)12-8(2,3)4/h6H,1-5H3.
What are the key properties of tert-butyl N-(1-bromoethyl)-N-methylcarbamate?
tert-butyl N-(1-bromoethyl)-N-methylcarbamate has a molecular weight of 238.12 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromoethyl)-N-methylcarbamate is sourced from PubChem (CID 90196898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).