tert-Butyl (R)-3-formylpyrrolidine-1-carboxylate

C₁₀H₁₇NO₃CAS 191347-94-1199.25 g/mol

Open in Covalent MOL file

Aldehyde Carbamate

Properties

Molecular formula: C₁₀H₁₇NO₃
Molar mass: 199.25 g/mol
Exact mass: 199.1208 Da
logP: 1.44Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1
Stereocentres: Rin 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 40 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

191347-94-1

SMILES

CC(C)(C)OC(=O)N1CC[C@H](C1)C=O

InChIKey

DWLADVOODHZCFV-MRVPVSSYSA-N

InChI

InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h7-8H,4-6H2,1-3H3/t8-/m1/s1

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Names and synonyms

1 names

tert-Butyl (3R)-3-formylpyrrolidine-1-carboxylate

Work with tert-Butyl (R)-3-formylpyrrolidine-1-carboxylate

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.

(S)-tert-Butyl 3-formylpyrrolidine-1-carboxylate191348-04-6Enantiomer (+-)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxaldehyde59379-02-1Stereo not defined

Similar compounds

1-Boc-piperidine-3-carboxaldehyde118156-93-783 % similar 1-tert-Butoxycarbonyl-4-piperidinecarboxaldehyde137076-22-382 % similar tert-Butyl 3-formylazetidine-1-carboxylate177947-96-576 % similar (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-562 % similar 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-962 % similar tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-062 % similar (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine147081-44-562 % similar (R)-tert-Butyl 3-aminopyrrolidine-1-carboxylate147081-49-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate69610-41-9 N-(tert-Butoxycarbonyl)-D-prolinal73365-02-3 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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