tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate

C14H18BrNO4 — CID 126961724

IUPACtert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-6-7-19-12-5-4-11(15)8-10(12)9-17/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyOPIDCOPMWIELBM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate (PubChem CID 126961724) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
PubChem CID126961724
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Nametert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Br)cc1C=O
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-6-7-19-12-5-4-11(15)8-10(12)9-17/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyOPIDCOPMWIELBM-UHFFFAOYSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
2-(4-bromo-2-formylphenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 27874519
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate (CID 126961724) is tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(Br)cc1C=O.
What is the InChIKey of tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate?
The InChIKey is OPIDCOPMWIELBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-6-7-19-12-5-4-11(15)8-10(12)9-17/h4-5,8-9H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate has a molecular weight of 344.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate is sourced from PubChem (CID 126961724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).