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

C₁₂H₂₁NO₅CAS 1378388-16-9259.30 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₂₁NO₅
Molar mass: 259.30 g/mol
Exact mass: 259.1420 Da
logP: 1.34Crippen estimate
Polar surface area: 76.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation25% of notifiers
H317 May cause an allergic skin reaction25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

(2S,4S)-N-Boc-4-methylpyrrolidine-2-carboxylic acid364750-81-267 % similar N-Boc-cis-4-hydroxy-D-proline135042-12-565 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-765 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-065 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-865 % similar (2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid203866-13-164 % similar (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-264 % similar (2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid681128-50-764 % 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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