1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-1-pyrrolidinecarboxylate

C₉H₁₇FN₂O₂CAS 1009075-43-7204.25 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Primary amine

Properties

Molecular formula: C₉H₁₇FN₂O₂
Molar mass: 204.25 g/mol
Exact mass: 204.1274 Da
logP: 0.90Crippen estimate
Polar surface area: 55.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H312 Harmful in contact with skin100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P302+P352, P305+P351+P338, P317, P321, P337+P317, P362+P364, P501

Identifiers

CAS number

1009075-43-7

SMILES

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

InChIKey

DXQXHFOCKKIWJL-BQBZGAKWSA-N

InChI

InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7-/m0/s1

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

Names and synonyms

2 names

1-Pyrrolidinecarboxylic acid, 3-amino-4-fluoro-, 1,1-dimethylethyl ester, (3S,4S)-
tert-Butyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate

Work with 1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-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

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.

tert-Butyl (3R,4R)-3-amino-4-fluoropyrrolidine-1-carboxylate1441392-27-3Enantiomer 1,1-Dimethylethyl (3S,4R)-3-amino-4-fluoro-1-pyrrolidinecarboxylate1174020-30-4Diastereomer

Similar compounds

cis-tert-Butyl 4-amino-3-fluoropiperidine-1-carboxylate577691-56-677 % similar rac-tert-Butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate907544-16-577 % similar tert-Butyl (3S,4R)-4-amino-3-fluoropiperidine-1-carboxylate907544-20-177 % similar 1-Boc-3-fluoro-4-aminopiperidine934536-10-477 % similar (3R,4R)-tert-Butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate148214-90-865 % similar (3S,4S)-N-Boc-3-amino-4-hydroxypyrrolidine190792-74-665 % similar Rel-1,1-Dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate869481-93-665 % similar 1-Boc-3-(amino)azetidine193269-78-262 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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