chempirical

(S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate

C22H26N2O7CAS 134002-26-9430.46 g/mol

Open in Covalent MOL file
H2NOHNOHOOHOHOOH
AlcoholAmideCarboxylic acidSecondary amine

Properties

Molecular formula
C22H26N2O7
Molar mass
430.46 g/mol
Exact mass
430.1740 Da
logP
0.99Crippen estimate
Polar surface area
171.2 Ų
H-bond donors / acceptors
7 / 6
Rotatable bonds
7
Stereocentres
S, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
134002-26-9
SMILES
N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey
HRXFENQYWZZQMX-NUFNRNBZSA-N
InChI
InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1

Weigh it out

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

Names and synonyms

4 names
  • 3-Pyrrolidineacetamide, α,α-diphenyl-, (3S)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • 3-Pyrrolidineacetamide, α,α-diphenyl-, (S)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
  • 3-(S)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine tartrate
  • 3-(S)-(-)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine tartrate

Work with (S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate

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.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Choline bitartrate87-67-2Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt Potassium tartrate921-53-9Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt Monosodium tartrate526-94-3Salt

Similar compounds

(S)-3-(1-Cyano-1,1-diphenylmethyl)pyrrolidine133099-11-340 % similar (2R,3R)-Tartranilic acid3019-58-740 % similar Azacyclonol115-46-837 % similar 3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-236 % similar (-)-Nipecotic acid25137-00-236 % similar Nipecotic acid498-95-336 % similar (S)-(+)-Nipecotic acid59045-82-836 % similar Nipecotic acid60252-41-736 % similar

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

Same formula

Benzyl (2S,5R)-5-((benzyloxy)amino)piperidine-2-carboxylate oxalate1171080-45-7

Elsewhere

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