chempirical

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

C10H19NO4CAS 61478-26-0217.26 g/mol

Open in Covalent MOL file
OONOHHO
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

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

1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-761 % similar N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-959 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-659 % similar (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-059 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-158 % similar (1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane113451-59-551 % similar 1,1-Dimethylethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate198835-06-251 % similar (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Hydroxymethylmorpholine-4-carboxylic acid tert-butyl ester135065-69-9 (R)-N-Boc-2-hydroxymethylmorpholine135065-71-3 tert-Butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate135065-76-8 Boc-L-valine13734-41-3 Di-tert-butyl-iminodicarboxylate51779-32-9 N-[(1S)-1-Carboxyethyl]-L-norvaline 1-ethyl ester82834-12-6

Elsewhere

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