Rel-1,1-dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate

C₉H₁₆FNO₃CAS 869481-93-6205.23 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carbamate

Properties

Molecular formula: C₉H₁₆FNO₃
Molar mass: 205.23 g/mol
Exact mass: 205.1114 Da
logP: 0.94Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

869481-93-6

SMILES

CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](F)C1

InChIKey

KTBDFQPHEPDHQW-WZTWBHKBNA-N

InChI

InChI=1/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/s2

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Names and synonyms

2 names

1-Pyrrolidinecarboxylic acid, 3-fluoro-4-hydroxy-, 1,1-dimethylethyl ester, (3R,4R)-rel-
trans-3-Fluoro-4-hydroxypyrrolidine-1-carboxylic acid tert-butyl ester

Work with Rel-1,1-dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate

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

tert-Butyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate1174020-40-679 % similar 1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate1174020-42-879 % similar 1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-1-pyrrolidinecarboxylate1009075-43-765 % similar 1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate1174020-30-465 % similar (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-556 % similar 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-956 % similar tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-056 % similar tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate114214-49-255 % similar

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

Elsewhere

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