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

C₁₂H₂₁NO₄CAS 1001353-87-2243.30 g/mol

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Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₂₁NO₄
Molar mass: 243.30 g/mol
Exact mass: 243.1471 Da
logP: 2.11Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
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 the 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

1001353-87-2

SMILES

CC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1

InChIKey

ACHKRIQLSCPKKK-QMMMGPOBSA-N

InChI

InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1

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Names and synonyms

4 names

1,2-Pyrrolidinedicarboxylic acid, 4,4-dimethyl-, 1-(1,1-dimethylethyl) ester, (2S)-
(2S)-1-[(tert-Butoxy)carbonyl]-4,4-dimethylpyrrolidine-2-carboxylic acid
(S)-1-(tert-Butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylicacid
(2S)-1-((tert-Butoxy)carbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid

Work with 1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-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

(S)-5-Boc-5-azaspiro[2.4]heptane-6-carboxylic acid1129634-44-173 % similar (2S)-1-[(tert-Butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid203866-15-371 % similar 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid159749-28-763 % similar Boc-D-azetidine-2-carboxylic acid228857-58-763 % similar 1-Boc-L-azetidine-2-carboxylic acid51077-14-663 % similar Boc-L-proline15761-39-460 % similar (2R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid37784-17-160 % similar 1-[(tert-Butoxy)carbonyl]pyrrolidine-2-carboxylic acid59433-50-060 % similar

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

Same formula

Boc-L-cyclopentylglycine109183-72-4 1-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid115951-16-1 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-1 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-5 Methyl N-boc-piperidine-3-carboxylate148763-41-1 [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-5 tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate158602-35-8 1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate167423-93-0

Elsewhere

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