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

C11H18FNO4CAS 203866-18-6247.27 g/mol

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Alkyl halideCarbamateEster

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
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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