tert-Butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate

C₁₀H₁₈FNO₃CAS 1174020-40-6219.26 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carbamate

Properties

Molecular formula: C₁₀H₁₈FNO₃
Molar mass: 219.26 g/mol
Exact mass: 219.1271 Da
logP: 1.33Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1174020-40-6

SMILES

CC(C)(C)OC(=O)N1CC[C@H]([C@H](C1)F)O

InChIKey

XRNLYXKYODGLMI-JGVFFNPUSA-N

InChI

InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1

Weigh it out

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

Names and synonyms

1 names

(3S,4R)-1-Boc-3-fluoro-4-hydroxypiperidine

Work with tert-Butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate1174020-42-8Enantiomer

Similar compounds

Rel-1,1-Dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate869481-93-679 % similar (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-569 % similar 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-969 % similar tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-069 % similar cis-tert-Butyl 4-amino-3-fluoropiperidine-1-carboxylate577691-56-669 % similar rac-tert-Butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate907544-16-569 % similar tert-Butyl (3S,4R)-4-amino-3-fluoropiperidine-1-carboxylate907544-20-169 % similar 1-Boc-3-fluoro-4-aminopiperidine934536-10-469 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-tert-Butyl 4-fluoro-3-hydroxypiperidine-1-carboxylate955028-82-7

Elsewhere

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