1-Boc-4-methylpiperidine-4-carboxylic acid

C₁₂H₂₁NO₄CAS 189321-63-9243.30 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₂₁NO₄
Molar mass: 243.30 g/mol
Exact mass: 243.1471 Da
logP: 2.11Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

189321-63-9

SMILES

CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O

InChIKey

OKBNEDPOUYRYNP-UHFFFAOYSA-N

InChI

InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)

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Names and synonyms

1 names

1-[(tert-Butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid

Work with 1-Boc-4-methylpiperidine-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-((tert-Butoxy)carbonyl)-3-methylpiperidine-3-carboxylic acid534602-47-670 % similar 4-Amino-1-boc-piperidine-4-carboxylic acid183673-71-469 % similar 1-Boc-4-fluoro-4-piperidinecarboxylic acid614731-04-369 % similar 1-Boc-4-(hydroxymethyl)-4-methyl-piperidine236406-21-663 % similar 4-tert-Butoxycarbonylamino-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester189321-65-163 % similar 1-Boc-4-methyl-piperidin-4-OL406235-30-161 % similar Ethyl N-boc-4-methylpiperidine-4-carboxylate189442-87-360 % similar 1,1-Dimethylethyl 4-fluoro-4-(hydroxymethyl)-1-piperidinecarboxylate614730-97-159 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-2 Boc-L-cyclopentylglycine109183-72-4 1-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid115951-16-1 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-1 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-5 Methyl N-boc-piperidine-3-carboxylate148763-41-1 [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-5 tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate158602-35-8

Elsewhere

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