4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid

C₁₂H₁₈BNO₄CAS 489446-42-6251.09 g/mol

Open in Covalent MOL file

Boronic acid Carbamate

Properties

Molecular formula: C₁₂H₁₈BNO₄
Molar mass: 251.09 g/mol
Exact mass: 251.1329 Da
logP: 0.39Crippen estimate
Polar surface area: 78.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

489446-42-6

SMILES

B(C1=CC=C(C=C1)CNC(=O)OC(C)(C)C)(O)O

InChIKey

MUBGEKQUCSEECZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)

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Names and synonyms

1 names

4-((N-Boc-amino)methyl)phenylboronic acid

Work with 4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-464 % similar (4-Boc-aminophenyl)boronic acid380430-49-964 % similar 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-964 % similar (6-((tert-Butoxycarbonyl)amino)pyridin-3-yl)boronic acid883231-20-754 % similar 4-(tert-Butoxycarbonyl)phenylboronic acid850568-54-653 % similar N-Boc-tyramine64318-28-152 % similar tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-852 % similar tert-Butyl 3-aminobenzylcarbamate147291-66-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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