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

C11H21ClN2O4CAS 171110-72-8280.75 g/mol

Open in Covalent MOL file
OONOONH2HCl
CarbamateEsterPrimary 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 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1
Stereocentres
S, Sin 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
171110-72-8
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)N.Cl
InChIKey
KFYCQKLSGMAVQH-WSZWBAFRSA-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-;/m0./s1

Weigh it out

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Names and synonyms

1 names
  • N-Boc-cis-4-amino-L-proline methyl ester hydrochloride

Work with (2S,4S)-1-tert-Butyl 2-methyl 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, diastereomer 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-1Free base, diastereomer 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride334999-32-5Diastereomer

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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