2-bromoethyl tert-butyl carbonate

C7H13BrO3 — CID 165178852

IUPAC2-bromoethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCBr
InChIInChI=1S/C7H13BrO3/c1-7(2,3)11-6(9)10-5-4-8/h4-5H2,1-3H3
InChIKeyFKTXVAYXOURQMX-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.33
Rot. Bonds2

About 2-bromoethyl tert-butyl carbonate

2-bromoethyl tert-butyl carbonate (PubChem CID 165178852) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is 2-bromoethyl tert-butyl carbonate.

Molecular Properties

Compound Name2-bromoethyl tert-butyl carbonate
PubChem CID165178852
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name2-bromoethyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCBr
InChIInChI=1S/C7H13BrO3/c1-7(2,3)11-6(9)10-5-4-8/h4-5H2,1-3H3
InChIKeyFKTXVAYXOURQMX-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
3-aminopentyl tert-butyl carbonate
CID 174407601
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
tert-butyl iodooxymethyl carbonate
CID 118480207
tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
CID 91601633
tert-butyl hydroxy carbonate
CID 19428429
tert-butyl 2-aminoacetate;ethane
CID 143116857
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl tert-butyl carbonate?
The IUPAC name of 2-bromoethyl tert-butyl carbonate (CID 165178852) is 2-bromoethyl tert-butyl carbonate.
What is the SMILES notation for 2-bromoethyl tert-butyl carbonate?
The canonical SMILES for 2-bromoethyl tert-butyl carbonate is CC(C)(C)OC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl tert-butyl carbonate?
The InChIKey is FKTXVAYXOURQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-7(2,3)11-6(9)10-5-4-8/h4-5H2,1-3H3.
What are the key properties of 2-bromoethyl tert-butyl carbonate?
2-bromoethyl tert-butyl carbonate has a molecular weight of 225.08 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl tert-butyl carbonate is sourced from PubChem (CID 165178852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).