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Home> Encyclopedia > Hot Product Listed K   > KM3398
959581-01-2 structure

KM3398

Iupac Name:(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CAS No.:959581-01-2
Molecular Weight:306.362
Molecular Formula:C16H22N2O4 (isomer)
Names and Identifiers
Synonyms

(2s,4r)-1-(tert-butoxycarbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid 6216AH boc-(r)-gamma-(4-pyridinyl-methyl)-l-proline mfcd06659248 ZINC4222937

Inchi
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-12(9-13(18)14(19)20)8-11-4-6-17-7-5-11/h4-7,12-13H,8-10H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChkey
VMQFAQIIPUWOGG-OLZOCXBDSA-N
Canonical Smiles
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)CC2=CC=NC=C2
Computational chemical data
  • Molecular Weight:306.362g/mol
  • Molecular Formula:C16H22N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:306.158
  • Monoisotopic Mass:306.158
  • Complexity:413
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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