tert-Butyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C₁₇H₂₆BNO₄CAS 330793-09-4319.21 g/mol

Open in Covalent MOL file

Boronic ester Carbamate

Properties

Molecular formula: C₁₇H₂₆BNO₄
Molar mass: 319.21 g/mol
Exact mass: 319.1955 Da
logP: 3.33Crippen estimate
Polar surface area: 56.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

330793-09-4

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)OC(C)(C)C

InChIKey

ANQAOGOIWVMGCH-UHFFFAOYSA-N

InChI

InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)

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Names and synonyms

1 names

3-(tert-Butoxycarbonylamino)phenyl-boronic acid pinacol ester

Work with tert-Butyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

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

(3-Boc-aminophenyl)boronic acid380430-68-269 % similar 3'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide480424-93-967 % similar N-Boc-M-phenylenediamine68621-88-559 % similar tert-Butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate910462-31-658 % similar t-Butyl carbanilate3422-01-357 % similar N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480425-37-455 % similar Boc-3-aminobenzoic acid111331-82-955 % similar 3-(Aminomethyl)-1-N-boc-aniline205318-52-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate159624-15-4 tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate330793-01-6

Elsewhere

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