1-Boc-4-fluoro-4-piperidinecarboxylic acid

C₁₁H₁₈FNO₄CAS 614731-04-3247.27 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₁H₁₈FNO₄
Molar mass: 247.27 g/mol
Exact mass: 247.1220 Da
logP: 1.81Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

614731-04-3

SMILES

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

InChIKey

NRQOTEPIFSRDMH-UHFFFAOYSA-N

InChI

InChI=1S/C11H18FNO4/c1-10(2,3)17-9(16)13-6-4-11(12,5-7-13)8(14)15/h4-7H2,1-3H3,(H,14,15)

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

Names and synonyms

1 names

1-(tert-Butoxycarbonyl)-4-fluoropiperidine-4-carboxylic Acid

Work with 1-Boc-4-fluoro-4-piperidinecarboxylic 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-Boc-4-methylpiperidine-4-carboxylic acid189321-63-969 % similar 4-Amino-1-boc-piperidine-4-carboxylic acid183673-71-466 % similar tert-Butyl 4,4-difluoropiperidine-1-carboxylate281652-10-663 % similar 4-tert-Butoxycarbonylamino-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester189321-65-160 % similar 1,1-Dimethylethyl 4-fluoro-4-(hydroxymethyl)-1-piperidinecarboxylate614730-97-160 % similar 1-Boc-4-methyl-piperidin-4-OL406235-30-157 % similar 1-Boc-4-(hydroxymethyl)-4-methyl-piperidine236406-21-656 % similar tert-Butyl 4-aminomethyl-4-fluoropiperidine-1-carboxylate620611-27-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-4 (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-6

Elsewhere

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