tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate

C14H18BrNO4 — CID 156905544

IUPACtert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C=O)c1Br
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-7-8-19-11-6-4-5-10(9-17)12(11)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyXPUHVHLCMSCOTD-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate

tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate (PubChem CID 156905544) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
PubChem CID156905544
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Nametert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C=O)c1Br
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-7-8-19-11-6-4-5-10(9-17)12(11)15/h4-6,9H,7-8H2,1-3H3,(H,16,18)
InChIKeyXPUHVHLCMSCOTD-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-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[2-[(E)-2-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
CID 53238550
methyl 2-(2-bromo-3-formylphenoxy)acetate
CID 59515358
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
CID 58082958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate (CID 156905544) is tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(C=O)c1Br.
What is the InChIKey of tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate?
The InChIKey is XPUHVHLCMSCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-7-8-19-11-6-4-5-10(9-17)12(11)15/h4-6,9H,7-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(2-bromo-3-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-(2-bromo-3-formylphenoxy)ethyl]carbamate is sourced from PubChem (CID 156905544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).