chempirical

2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate

C17H23NO4CAS 16881-39-3305.37 g/mol

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CarbamateEster

Properties

Molecular formula
C17H23NO4
Molar mass
305.37 g/mol
Exact mass
305.1627 Da
Melting point
44–45 °C
logP
3.13Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
16881-39-3
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey
OULMZZGGALAOLR-AWEZNQCLSA-N
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1

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Names and synonyms

8 names
  • 1,2-Pyrrolidinedicarboxylic acid, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2S)-
  • 1,2-Pyrrolidinedicarboxylic acid, 1-benzyl tert-butyl ester, L-
  • 1,2-Pyrrolidinedicarboxylic acid, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (S)-
  • (Benzyloxycarbonyl)-L-proline tert-butyl ester
  • Carbobenzoxy-L-proline tert-butyl ester
  • N-Benzyloxycarbonyl-L-proline tert-butyl ester
  • Cbz-pro-OBu-t
  • 1-O-Benzyl 2-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

Work with 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-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

Benzyloxycarbonyl-L-proline1148-11-463 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-563 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-457 % similar 1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate113400-36-556 % similar (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-055 % similar (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid25654-52-853 % similar 1-Benzyl 2-methyl piperazine-1,2-dicarboxylate126937-43-752 % similar 1,1-Dimethylethyl (2R)-2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-1-pyrrolidinecarboxylate102185-34-251 % similar

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

Same formula

1-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate149353-75-3

Elsewhere

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