chempirical

1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate

C12H21NO5CAS 1378388-16-9259.30 g/mol

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OOOHNOO
CarbamateCarboxylic acidEther

Properties

Molecular formula
C12H21NO5
Molar mass
259.30 g/mol
Exact mass
259.1420 Da
logP
1.34Crippen estimate
Polar surface area
76.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
1378388-16-9
SMILES
COC[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIKey
OHPUCEUCBHBIAW-IUCAKERBSA-N
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1

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Names and synonyms

3 names
  • 1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
  • (2S,4S)-1-(tert-Butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
  • N-tert-Butoxycarbonyl-(4S)-4-Methoxymethyl-L-proline

Work with 1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate

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-pyrrolidinedicarboxylate13726-69-765 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-13-164 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-14-264 % similar 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid212650-43-655 % similar 1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate84348-37-854 % similar 1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-253 % similar 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-953 % similar (S)-5-Boc-5-azaspiro[2.4]heptane-6-carboxylic acid1129634-44-152 % similar

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

Same formula

3-tert-Butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate108149-60-6 (R)-Methyl-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-oxazolidinecarboxylate95715-86-9

Elsewhere

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