chempirical

(-)-Stachydrine

C7H13NO2CAS 471-87-4143.19 g/mol

Open in Covalent MOL file
N+OO−
Carboxylic acidQuaternary ammonium

Properties

Molecular formula
C7H13NO2
Molar mass
143.19 g/mol
Exact mass
143.0946 Da
Melting point
235 °C (decomposes)
logP
-1.02Crippen estimate
Polar surface area
40.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
471-87-4
SMILES
C[N+]1(C)CCC[C@H]1C(=O)[O-]
InChIKey
CMUNUTVVOOHQPW-LURJTMIESA-N
InChI
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-
  • Stachydrine
  • Pyrrolidinium, 2-carboxy-1,1-dimethyl-, hydroxide, inner salt, (S)-
  • Methyl hygrate betaine
  • 1-Methylproline methylbetaine
  • Hygric acid, methylbetaine
  • S-(-)-Stachydrine
  • L-Stachydrine
  • (S)-2-Carboxy-1,1-dimethylpyrrolidinium hydroxide inner salt
  • Cadabine
  • Stachydrin
  • Proline betaine
  • N,N-Dimethyl-L-proline
  • α-N-Dimethyl-L-proline
  • (2S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate
  • (S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate

Work with (-)-Stachydrine

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

Cadabine hydrochloride4136-37-289 % similar Sodium valproate1069-66-533 % similar Divalproex sodium76584-70-833 % similar Manganese bis(2-ethylhexanoate)13434-24-733 % similar Calcium 2-ethylhexanoate136-51-633 % similar Cobalt octoate136-52-733 % similar Zinc 2-ethylhexanoate136-53-833 % similar Copper(II) 2-ethylhexanoate149-11-133 % similar

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

Same formula

Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-9 Isopropyl β-aminocrotonate14205-46-0 Methyl (3R)-3-piperidinecarboxylate164323-85-7 1,4-Dioxa-8-azaspiro[4.5]decane177-11-7 4-Aminocyclohexanecarboxylic acid1776-53-0 3,3-Diethoxypropionitrile2032-34-0 Dimethylaminoethyl acrylate2439-35-2 (αS)-α-Aminocyclopentaneacetic acid2521-84-8

Elsewhere

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