1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate

C₁₂H₂₁NO₄CAS 170844-49-2243.30 g/mol

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Carbamate Ester

Properties

Molecular formula: C₁₂H₂₁NO₄
Molar mass: 243.30 g/mol
Exact mass: 243.1471 Da
logP: 1.81Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

170844-49-2

SMILES

CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1

InChIKey

PKDQVUYUWUHNMG-UHFFFAOYSA-N

InChI

InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3

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Names and synonyms

3 names

1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
1-O-tert-Butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
Ethyl 1-Boc-3-pyrrolidinecarboxylate

Work with 1-(1,1-Dimethylethyl) 3-ethyl 1,3-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

Ethyl 1-boc-3-piperidinecarboxylate130250-54-388 % similar 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate142851-03-485 % similar 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-771 % similar (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester313706-15-971 % similar 1-tert-Butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate441717-40-471 % similar 1-tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate71233-25-564 % similar 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate98977-34-564 % similar 1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate141642-82-263 % similar

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

Same formula

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-2 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

Elsewhere

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