4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid

C₁₆H₂₂N₂O₄CAS 162046-66-4306.36 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₆H₂₂N₂O₄
Molar mass: 306.36 g/mol
Exact mass: 306.1580 Da
logP: 2.44Crippen estimate
Polar surface area: 70.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% 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, 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

162046-66-4

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChIKey

BEDWYXZFIYMEJG-UHFFFAOYSA-N

InChI

InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)

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Names and synonyms

1 names

4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid

Work with 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic 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-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate149353-75-367 % similar 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester170911-92-967 % similar tert-Butyl 4-(4-bromophenyl)piperazine-1-carboxylate352437-09-367 % similar 4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester470478-90-160 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-758 % similar tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate571188-59-557 % similar 4-(4-Methylpiperazino)benzoic acid86620-62-457 % similar 4-(1-Pyrrolidinyl)benzoic acid22090-27-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Boc-4-(2-carboxyphenyl)piperazine444582-90-5

Elsewhere

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