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

C₁₁H₁₉NO₅CAS 135042-17-0245.27 g/mol

Open in Covalent MOL file

Alcohol Carbamate Ester

Properties

Molecular formula: C₁₁H₁₉NO₅
Molar mass: 245.27 g/mol
Exact mass: 245.1263 Da
logP: 0.53Crippen estimate
Polar surface area: 76.1 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

135042-17-0

SMILES

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

InChIKey

MZMNEDXVUJLQAF-JGVFFNPUSA-N

InChI

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8+/m0/s1

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

Names and synonyms

1 names

N-Boc-trans-4-hydroxy-D-proline methyl ester

Work with 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-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.

(2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-0Enantiomer (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-6Diastereomer N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-9Diastereomer

Similar compounds

1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-369 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-469 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-669 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-169 % similar N-Boc-cis-4-hydroxy-D-proline135042-12-568 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-768 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-068 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-868 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-[[(1,1-Dimethylethoxy)carbonyl]amino]tetrahydro-2H-pyran-4-carboxylic acid172843-97-9 Ac-glu(otbu)-oh84192-88-1

Elsewhere

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