1-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate

C₁₇H₂₃NO₄CAS 149353-75-3305.37 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₇H₂₃NO₄
Molar mass: 305.37 g/mol
Exact mass: 305.1627 Da
logP: 3.50Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction20% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers
H400 Very toxic to aquatic life20% of notifiers
H410 Very toxic to aquatic life with long lasting effects20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

149353-75-3

SMILES

CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1

InChIKey

YCNVQGGUCDVTIZ-UHFFFAOYSA-N

InChI

InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1-Piperidinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester
4-(4-Carboxyphenyl)piperidine-1-carboxylic acid tert-butyl ester
4-[1-(tert-Butoxycarbonyl)piperidin-4-yl]benzoic acid
N-Boc-4-(4-carboxyphenyl)piperidine
4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester

Work with 1-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate

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

4-P-Aminophenyl-1-boc-piperidine170011-57-168 % similar 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid162046-66-467 % similar tert-Butyl 4-(6-aminopyridin-3-yl)piperidine-1-carboxylate1198408-35-358 % similar 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid149353-95-756 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-355 % similar N-Boc-piperidine-4-carboxylic acid84358-13-455 % similar tert-Butyl 4-hydroxypiperidine-1-carboxylate109384-19-252 % similar 1-Boc-4-(2-carboxyphenyl)piperazine444582-90-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate16881-39-3

Elsewhere

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