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Cyclopentanecarboxylic acid, 2-cyano-2-hydroxy-, propyl ester, (1S,2R)- (9CI) structure
Cyclopentanecarboxylic acid, 2-cyano-2-hydroxy-, propyl ester, (1S,2R)- (9CI) structure

Cyclopentanecarboxylic acid, 2-cyano-2-hydroxy-, propyl ester, (1S,2R)- (9CI)

Iupac Name:[7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CAS No.:1251156-08-7
Molecular Weight:455.504
1. Names and Identifiers
1.1 Name
Cyclopentanecarboxylic acid, 2-cyano-2-hydroxy-, propyl ester, (1S,2R)- (9CI)
1.2 CAS No.
1251156-08-7
1.3 CID
59604787
1.4 Molecular Formula
C10H16O (isomer)
1.5 Inchi
InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
1.6 InChkey
LNFBAYSBVQBKFR-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
1.8 Isomers Smiles
CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
2. Properties
2.1 Density
1.16±0.1 g/cm3(Predicted)
3. Computational chemical data
  • Molecular Weight:455.504g/mol
  • Molecular Formula:C10H16O
  • Compound Is Canonicalized:True
  • Exact Mass:455.132
  • Monoisotopic Mass:455.132
  • Complexity:776
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:111A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAAB0AAAHwQQAAAADATh2g6/t5NIFAqo AjN3dHDCiCk1KjAI2Dk+bNiOJvLktZuHOSjm1hPY6aeYyPCOsAACgAAYAABgAAUAADAAAAAAAAAA AA==
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