1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate

C₁₁H₁₉NO₄CAS 122684-33-7229.28 g/mol

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Carbamate Ester

Properties

Molecular formula: C₁₁H₁₉NO₄
Molar mass: 229.28 g/mol
Exact mass: 229.1314 Da
logP: 1.42Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

122684-33-7

SMILES

CC(C)(C)OC(=O)N1CCC(C1)C(=O)OC

InChIKey

LIWFYAVKYUQMRE-UHFFFAOYSA-N

InChI

InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3

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Names and synonyms

1 names

Methyl 1-boc-3-pyrrolidinecarboxylate

Work with 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-tert-Butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate441717-40-4Defined stereoisomer (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester313706-15-9Defined stereoisomer

Similar compounds

Methyl N-boc-piperidine-3-carboxylate148763-41-187 % similar 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-184 % similar 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate610791-05-478 % similar 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate170844-49-271 % similar tert-Butyl 3-carbamoylpyrrolidine-1-carboxylate122684-34-864 % similar (3S)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid140148-70-564 % similar 1-((tert-Butoxy)carbonyl)pyrrolidine-3-carboxylic acid59378-75-564 % similar (3R)-1-[(tert-Butoxy)carbonyl]pyrrolidine-3-carboxylic acid72925-16-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-6 (S)-(-)-3-tert-Butoxycarbonyl-4-formyl-2,2-dimethyl-1,3-oxazolidine102308-32-7 (2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid103336-06-7 L-Glutamic acid 5-cyclohexyl ester112471-82-6 1-[(tert-Butoxy)carbonyl]piperidine-2-carboxylic acid118552-55-9 Methyl cis-3-(boc-amino)C...142733-63-9 (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-4 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-3

Elsewhere

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