L-Proline 1,1-dimethylethyl ester

C9H17NO2CAS 2812-46-6171.24 g/mol

Open in Covalent MOL file
OOHN
EsterSecondary amine

Properties

Molecular formula
C9H17NO2
Molar mass
171.24 g/mol
Exact mass
171.1259 Da
logP
1.08Crippen estimate
Polar surface area
38.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2812-46-6
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1
InChIKey
XJJBXZIKXFOMLP-ZETCQYMHSA-N
InChI
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • L-Proline, 1,1-dimethylethyl ester
  • Proline, tert-butyl ester, L-
  • Proline tert-butyl ester
  • tert-Butyl L-prolinate
  • 1,1-Dimethylethyl L-prolinate
  • (S)-Proline tert-butyl ester
  • L-Proline tert-butyl ester
  • (S)-2-(tert-Butoxycarbonyl)pyrrolidine
  • tert-Butyl (S)-pyrrolidine-2-carboxylate
  • tert-Butyl (2S)-2-pyrrolidinecarboxylate
  • (S)-tert-Butyl pyrrolidine-2-carboxylate
  • (2S)-Pyrrolidine-2-carboxylic acid tert-butyl ester

Work with L-Proline 1,1-dimethylethyl ester

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)-Proline tert-butyl ester hydrochloride5497-76-7Salt D-Proline tert-butyl ester hydrochloride184719-80-0Salt, enantiomer

Similar compounds

D-Proline methyl ester43041-12-961 % similar Methyl prolinate hydrochloride2133-40-656 % similar (R)-Proline methyl ester hydrochloride65365-28-856 % similar H-Dl-pro-ome hcl79397-50-556 % similar tert-Butyl Piperidine-4-carboxylate138007-24-654 % similar Methyl pipecolinate41994-45-054 % similar tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-554 % similar H-D-Pro-oet hcl131477-20-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-4-Aminocyclohexane carboxylic acid ethyl ester1678-68-8 Ethyl N-piperidinylacetate23853-10-3 Ethyl 1-methylpiperidine-4-carboxylate24252-37-7 (Diethylamino)ethyl acrylate2426-54-2 (3R,4R)-4-Isobutylpyrrolidine-3-carboxylic acid261896-39-3 (3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid261896-40-6 L-Cyclohexylalanine27527-05-5 Ethyl 1-methylpiperidine-2-carboxylate30727-18-5

Elsewhere

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