chempirical

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

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

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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

Similar compounds

(S)-Proline tert-butyl ester hydrochloride5497-76-790 % similar D-Proline methyl ester43041-12-961 % similar Methyl prolinate hydrochloride2133-40-656 % similar (R)-Proline methyl ester hydrochloride65365-28-856 % similar Methyl pipecolinate41994-45-054 % similar Ethyl 2-piperidinecarboxylate15862-72-351 % similar Ethyl 2-piperidinecarboxylate35677-84-051 % similar trans-4-tert-Butoxycarbonyl-cyclohexane carboxylic acid1021273-74-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl N-piperidinylacetate23853-10-3 (Diethylamino)ethyl acrylate2426-54-2 (3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid261896-40-6 Ethyl 1-methyl-2-piperidinecarboxylate30727-18-5 Ethyl 1-methyl-3-piperidinecarboxylate5166-67-6 Gabapentin60142-96-3 Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate74892-82-3 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-9

Elsewhere

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