1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

C₁₀H₁₅NO₅CAS 876317-19-0229.23 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₁₅NO₅
Molar mass: 229.23 g/mol
Exact mass: 229.0950 Da
logP: 0.65Crippen estimate
Polar surface area: 83.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

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

876317-19-0

SMILES

CC(C)(C)OC(=O)N1CC(=O)CC1C(=O)O

InChIKey

CKYGSXRXTIKGAJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)

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Names and synonyms

1 names

1-((tert-Butoxy)carbonyl)-4-oxopyrrolidine-2-carboxylic acid

Work with 1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid

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-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate84348-37-8Defined stereoisomer

Similar compounds

(S)-4-Methylene-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester84348-38-975 % similar 1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate166410-05-569 % similar 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid159749-28-765 % similar Boc-D-azetidine-2-carboxylic acid228857-58-765 % similar 1-Boc-L-azetidine-2-carboxylic acid51077-14-665 % similar 1-tert-Butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate102195-80-264 % similar (R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate256487-77-164 % similar Boc-L-proline15761-39-462 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-Boc-5-oxopyrrolidine-2-carboxylic acid160347-90-0 (-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate41372-08-1 1-(1,1-Dimethylethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate53100-44-0

Elsewhere

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