tert-Butyl (2S)-4-oxo-2-(1,3-thiazolidin-3-yl carbonyl)pyrrolidine-1-carboxylate

C₁₃H₂₀N₂O₄SCAS 401564-36-1300.37 g/mol

Open in Covalent MOL file

Amide Carbamate Ketone Sulfide

Properties

Molecular formula: C₁₃H₂₀N₂O₄S
Molar mass: 300.37 g/mol
Exact mass: 300.1144 Da
logP: 1.10Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

401564-36-1

SMILES

CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N2CCSC2

InChIKey

ULXKZRPRLJGLDM-JTQLQIEISA-N

InChI

InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)15-7-9(16)6-10(15)11(17)14-4-5-20-8-14/h10H,4-8H2,1-3H3/t10-/m0/s1

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Names and synonyms

1 names

(2S)-4-Oxo-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester

Work with tert-Butyl (2S)-4-oxo-2-(1,3-thiazolidin-3-yl carbonyl)pyrrolidine-1-carboxylate

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

1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate166410-05-557 % similar 1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate84348-37-855 % similar 1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid876317-19-055 % similar 1-tert-Butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate102195-80-254 % similar (R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate256487-77-154 % similar tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate190906-92-447 % similar 1-Piperidinecarboxylicacid,2-methyl-4-oxo-,1,1-dimethylethylester,(2R)-(9ci)790667-43-547 % similar 1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate81357-18-845 % similar

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

Elsewhere

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