1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate

C₁₀H₁₇NO₃CAS 69610-41-9199.25 g/mol

Open in Covalent MOL file

Aldehyde Carbamate

Properties

Molecular formula: C₁₀H₁₇NO₃
Molar mass: 199.25 g/mol
Exact mass: 199.1208 Da
Boiling point: 165 °C (at 0.6 Torr)
logP: 1.58Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H226 Flammable liquid and vapor85.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation91.5% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

69610-41-9

SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C=O

InChIKey

YDBPZCVWPFMBDH-QMMMGPOBSA-N

InChI

InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all

tert-Butyl (2S)-2-formyl-1-pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (2S)-
1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (S)-
N-tert-Butoxycarbonyl-(S)-prolinal
tert-Butoxycarbonyl-L-prolinal
N-(tert-Butoxycarbonyl)prolinal
N-(tert-Butoxycarbonyl)-L-prolinal
N-(tert-Butyloxycarbonyl)-(S)-prolinal
(S)-1-tert-Butoxycarbonylpyrrolidine-2-carboxaldehyde
Boc-prolinal
N-Boc-L-prolinal
tert-Butyl (2S)-2-formylpyrrolidine-1-carboxylate
(S)-2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester
(S)-1-Boc-2-formylpyrrolidine
Boc-L-prolinal
tert-Butyl (S)-2-formylpyrrolidine-1-carboxylate
(S)-tert-Butyl 2-formylpyrrolidine-1-carboxylate
1-Pyrrolidinecarboxylic acid 2-formyl-, 1,1-dimethylethyl ester (2S)-

Work with 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate

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.

N-(tert-Butoxycarbonyl)-D-prolinal73365-02-3Enantiomer

Similar compounds

(S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-859 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-159 % similar (+-)-2-(Aminomethyl)-1-N-Boc-pyrrolidine177911-87-459 % similar (S)-(-)-1-Boc-2-pyrrolidinemethanol69610-40-859 % similar N-(tert-Butoxycarbonyl)-D-prolinol83435-58-959 % similar 1-Boc-piperidine-3-carboxaldehyde118156-93-757 % similar 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-057 % similar 1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate149682-75-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl (R)-3-formylpyrrolidine-1-carboxylate191347-94-1 (S)-tert-Butyl 3-formylpyrrolidine-1-carboxylate191348-04-6 (+-)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxaldehyde59379-02-1 tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-3 tert-Butyl 2-oxopiperidine-1-carboxylate85908-96-9 1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate870089-49-9 1-Boc-3-piperidone98977-36-7

Elsewhere

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