1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate

C10H19NO4CAS 61478-26-0217.26 g/mol

Open in Covalent MOL file
OONOHOH
AlcoholCarbamate

Properties

Molecular formula
C10H19NO4
Molar mass
217.26 g/mol
Exact mass
217.1314 Da
Melting point
53–55 °C
logP
0.35Crippen estimate
Polar surface area
70.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
61478-26-0
SMILES
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO
InChIKey
UFJNFQNQLMGUTQ-JGVFFNPUSA-N
InChI
InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12/h7-8,12-13H,4-6H2,1-3H3/t7-,8+/m0/s1

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Names and synonyms

6 names
  • 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S,4R)-
  • 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S-trans)-
  • tert-Butyl (2S,4R)-4-hydroxy-2-hydroxymethylpyrrolidine-1-carboxylate
  • tert-Butyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
  • N-Boc-trans-4-hydroxy-L-prolinol
  • (2S,4R)-tert-Butyl 4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Work with 1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-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

Similar compounds

(2S,4R)-tert-Butyl 2-(hydroxymethyl)-4-(methylsulfonyloxy)pyrrolidine-1-carboxylate148017-07-664 % similar N-Boc-cis-4-hydroxy-D-proline135042-12-561 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-761 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-061 % similar (2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine483366-12-761 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-861 % similar tert-Butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate161511-85-961 % similar tert-Butyl 2-(hydroxymethyl)azetidine-1-carboxylate174346-82-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 2-(hydroxymethyl)morpholine-4-carboxylate135065-69-9 (R)-N-Boc-2-hydroxymethylmorpholine135065-71-3 tert-Butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate135065-76-8 Boc-L-valine13734-41-3 Boc-N,2-dimethylalanine146000-39-7 tert-Butyl (3R)-3-(hydroxymethyl)morpholine-4-carboxylate215917-99-0 Boc-D-valine22838-58-0 Boc-5-aminopentanoic acid27219-07-4

Elsewhere

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