1-Acetylpiperidine-4-carboxylic acid

C₈H₁₃NO₃CAS 25503-90-6171.20 g/mol

Open in Covalent MOL file

Amide Carboxylic acid

Properties

Molecular formula: C₈H₁₃NO₃
Molar mass: 171.20 g/mol
Exact mass: 171.0895 Da
Melting point: 163–178 °C
logP: 0.33Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed87.2% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction87.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

25503-90-6

SMILES

CC(=O)N1CCC(C(=O)O)CC1

InChIKey

WFCLWJHOKCQYOQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

1-Acetyl-4-piperidinecarboxylic acid
4-Piperidinecarboxylic acid, 1-acetyl-
Isonipecotic acid, 1-acetyl-
1-Acetylisonipecotic acid
N-Acetylisonipecotic acid
N-Acetylisonipecotinic acid
N-Acetylpiperidine-4-carboxylic acid
4-Acetylpiperidine-1-carboxylic acid

Work with 1-Acetylpiperidine-4-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-Acetylpiperidin-4-ol4045-22-158 % similar 1-Methyl-piperidine-4-carboxylic acid68947-43-358 % similar 1-Acetyl-4-piperidinecarbonyl chloride59084-16-158 % similar 1-(4-Hydroxymethyl-piperidin-1-yl)-ethanone846057-27-055 % similar 1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid118133-15-654 % similar 1-(4-Aminopiperidin-1-yl)ethan-1-one160357-94-853 % similar 1-Methylisonipecotic acid hydrochloride71985-80-353 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-353 % similar

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

Same formula

(αS)-α-Ethyl-2-oxo-1-pyrrolidineacetic acid102849-49-0 Levetiracetam acid103833-72-3 1-(Ethoxycarbonyl)-4-piperidone29976-53-2 3-Carbethoxy-2-piperidone3731-16-6 tert-Butyl 3-oxoazetidine-1-carboxylate398489-26-4 N-Butyryl-L-homoserine lactone67605-85-0 4-Oxo-piperidine-3-carboxylic acid ethyl ester67848-59-3

Elsewhere

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