chempirical

3-Benzyl-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

C18H25NO4CAS 170838-83-2319.40 g/mol

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OONOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C18H25NO4
Molar mass
319.40 g/mol
Exact mass
319.1784 Da
logP
3.33Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
170838-83-2
SMILES
CC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)(C(=O)O)C1
InChIKey
SLWITFDUIZLEJL-UHFFFAOYSA-N
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)

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Names and synonyms

3 names
  • 1,3-Piperidinedicarboxylic acid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester
  • 3-Benzylpiperidine-1,3-dicarboxylic acid 1-tert butyl ester
  • 3-Benzyl-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

Work with 3-Benzyl-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic 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-Dimethylethyl 3-hydroxy-3-methyl-1-piperidinecarboxylate1104083-27-350 % similar tert-Butyl 2-oxa-6-azaspiro[3.5]nonane-6-carboxylate1245816-29-847 % similar (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-746 % similar (R)-Boc-2-methylproline166170-15-646 % similar 1-N-Boc-4-(phenylamino)piperidine125541-22-246 % similar 4-[(1,1-Dimethylethoxy)carbonyl]-α-phenyl-1-piperazineacetic acid347186-49-645 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-945 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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