N-Boc-2-pyrroleboronic acid

C₉H₁₄BNO₄CAS 135884-31-0211.02 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₉H₁₄BNO₄
Molar mass: 211.02 g/mol
Exact mass: 211.1016 Da
logP: -0.05Crippen estimate
Polar surface area: 71.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

135884-31-0

SMILES

B(C1=CC=CN1C(=O)OC(C)(C)C)(O)O

InChIKey

ZWGMJLNXIVRFRJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h4-6,13-14H,1-3H3

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Names and synonyms

1 names

1-(tert-Butoxycarbonyl)-2-pyrroleboronic Acid

Work with N-Boc-2-pyrroleboronic 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-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)213318-44-655 % similar 1-Boc-indole75400-67-850 % similar 1-Boc-6-chloroindole-2-boronic acid352359-22-948 % similar 1-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate352359-23-048 % similar (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid475102-13-748 % similar 1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid290331-71-447 % similar N-T-Boc-pyrrole5176-27-246 % similar 1-Boc-5-cyano-1H-indole-2-boronic acid475102-15-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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