(3S,4Ar,6S,8Ar)-6-{[(2S)-2-Carboxy-4,4-Difluoro-1-Pyrrolidinyl]Methyl}Decahydro-3-Isoquinolinecarboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C16H24F2N2O4
IUPAC Name (3s,4ar,6s,8ar)-6-[[(1r,2s)-2-carboxy-4,4-difluoro-pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Molecular Mass 346.370 g·mol−1
Heat of Formation -1240.4 ± 16.7 kJ·mol−1
Dipole Moment 2.95 ± 1.08 D
Volume 397.91 Å 3
Surface Area 333.91 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 3.51 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4ar,6s,8ar)-6-[[(2s)-2-carboxy-4,4-difluoro-1-pyrrolidinyl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • (3s,4ar,6s,8ar)-6-[[(2s)-2-carboxy-4,4-difluoro-pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • (3s,4ar,6s,8ar)-6-[[(2s)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
InChIKey OXQXJYQSWZFDBB-WJTVCTBASA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F