Phenylmethyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinecarboxylate

C₁₉H₂₆BNO₄CAS 286961-15-7343.23 g/mol

Open in Covalent MOL file

Alkene Boronic ester Carbamate

Properties

Molecular formula: C₁₉H₂₆BNO₄
Molar mass: 343.23 g/mol
Exact mass: 343.1955 Da
logP: 3.59Crippen estimate
Polar surface area: 48.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

286961-15-7

SMILES

CC1(C)OB(C2=CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C

InChIKey

QDSFHRPYZPQWEJ-UHFFFAOYSA-N

InChI

InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3

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Names and synonyms

5 names

1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, phenylmethyl ester
Benzyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridine-1-carboxylate
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid benzyl ester
Benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
1-Carbobenzoxy-1,2,3,6-tetrahydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Work with Phenylmethyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinecarboxylate

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

N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester286961-14-663 % similar 1-Benzyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester1048976-83-560 % similar Benzyl 4-oxo-1-piperidinecarboxylate19099-93-552 % similar Benzyl 5,6-dihydropyridine-1(2H)-carboxylate66207-23-652 % similar Benzyl 3-pyrroline-1-carboxylate31970-04-451 % similar Benzyl 3-oxopyrrolidine-1-carboxylate130312-02-651 % similar 1-Cbz-4-methylene-piperidine138163-12-951 % similar 1-[(Benzyloxy)carbonyl]-4-methylpiperidine-4-carboxylic acid203522-12-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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