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

C₁₁H₂₁ClN₂O₄CAS 334999-32-5280.75 g/mol

Open in Covalent MOL file

Carbamate Ester Primary amine

Properties

Molecular formula: C₁₁H₂₁ClN₂O₄
Molar mass: 280.75 g/mol
Exact mass: 280.1190 Da
logP: 0.92Crippen estimate
Polar surface area: 81.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1
Stereocentres: S, 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

334999-32-5

SMILES

COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.Cl

InChIKey

KFYCQKLSGMAVQH-WLYNEOFISA-N

InChI

InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8+;/m1./s1

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

Names and synonyms

4 names

Methyl (2S,4R)-4-aminopyrrolidine-2-carboxylate hydrochloride, N1-BOC protected
1,2-Pyrrolidinedicarboxylic acid, 4-amino-, 1-(1,1-dimethylethyl) 2-methyl ester, hydrochloride (1:1), (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-amino-, 1-(1,1-dimethylethyl) 2-methyl ester, monohydrochloride, (2S,4R)-
(2S,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester hydrochloride

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

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-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-3Free base 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-1Free base, enantiomer (2S,4S)-1-tert-Butyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate hydrochloride171110-72-8Diastereomer

Similar compounds

N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-965 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-665 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate135042-17-065 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-465 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-665 % similar (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-065 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate487048-28-261 % similar Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester255882-72-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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