(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate

C₁₁H₁₈FNO₄CAS 203866-18-6247.27 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Ester

Properties

Molecular formula: C₁₁H₁₈FNO₄
Molar mass: 247.27 g/mol
Exact mass: 247.1220 Da
logP: 1.51Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1
Stereocentres: S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

203866-18-6

SMILES

COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C

InChIKey

METPQQHVRNLTRX-SFYZADRCSA-N

InChI

InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1

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Names and synonyms

4 names

1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)-
1-(tert-Butyl) 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate

Work with (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate

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-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-4Diastereomer

Similar compounds

N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-969 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-669 % similar 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-369 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate135042-17-069 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-169 % similar (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-069 % similar (2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid203866-13-167 % similar (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-267 % similar

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

Same formula

1-Boc-4-fluoro-4-piperidinecarboxylic acid614731-04-3

Elsewhere

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