1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate

C₁₂H₁₈N₂O₄CAS 487048-28-2254.29 g/mol

Open in Covalent MOL file

Carbamate Ester Nitrile

Properties

Molecular formula: C₁₂H₁₈N₂O₄
Molar mass: 254.29 g/mol
Exact mass: 254.1267 Da
logP: 1.31Crippen estimate
Polar surface area: 79.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed57.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

487048-28-2

SMILES

COC(=O)[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C

InChIKey

GHLKJIQVORAVHE-BDAKNGLRSA-N

InChI

InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1

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Names and synonyms

3 names

1,2-Pyrrolidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
1-tert-Butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
N-(tert-Butoxycarbonyl)-(4S)-4-cyano-L-proline methyl ester

Work with 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-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

N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-965 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-665 % similar 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-365 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate135042-17-065 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-465 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-665 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-165 % similar (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-065 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl 2-propylimidazole-4,5-dicarboxylate144689-94-1 (αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid28860-96-0 N,N-Diethyl-p-phenylenediamine oxalate62637-92-7

Elsewhere

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