1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate

C₁₄H₂₃NO₅CAS 166410-05-5285.34 g/mol

Open in Covalent MOL file

Carbamate Ester Ketone

Properties

Molecular formula: C₁₄H₂₃NO₅
Molar mass: 285.34 g/mol
Exact mass: 285.1576 Da
logP: 1.91Crippen estimate
Polar surface area: 72.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

166410-05-5

SMILES

CC(C)(C)OC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C

InChIKey

MPNWQUWKRDADHK-JTQLQIEISA-N

InChI

InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3/t10-/m0/s1

Weigh it out

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

Names and synonyms

5 names

1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (S)-
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (2S)-
(2S)-4-Oxopyrrolidine-1,2-dicarboxylic acid di(tert-butyl) ester
(S)-Di-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate

Work with 1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-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-tert-Butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate102195-80-281 % similar (R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate256487-77-181 % similar 1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate84348-37-869 % similar 1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid876317-19-069 % similar 1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate81357-18-863 % similar tert-Butyl (2S)-4-oxo-2-(1,3-thiazolidin-3-yl carbonyl)pyrrolidine-1-carboxylate401564-36-157 % similar 3-Oxo-azetidine-1-carboxylic acid tert-butyl ester398489-26-451 % similar tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate190906-92-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate141642-82-2 Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate91229-91-3

Elsewhere

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