(2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid

C₁₀H₁₆FNO₄CAS 681128-51-8233.24 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₁₀H₁₆FNO₄
Molar mass: 233.24 g/mol
Exact mass: 233.1063 Da
logP: 1.42Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

681128-51-8

SMILES

CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1C(=O)O)F

InChIKey

YGWZXQOYEBWUTH-RNFRBKRXSA-N

InChI

InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m1/s1

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Names and synonyms

1 names

(2R,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

Work with (2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic 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

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.

(2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid203866-13-1Enantiomer (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-2Diastereomer (2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid681128-50-7Diastereomer

Similar compounds

(2S,4S)-N-Boc-4-methylpyrrolidine-2-carboxylic acid364750-81-271 % similar N-Boc-cis-4-hydroxy-D-proline135042-12-570 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-770 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-070 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-870 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-467 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-667 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate1378388-16-964 % similar

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

Elsewhere

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