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Carbamic acid,[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]-,9H-fluoren-9-ylmethyl ester structure
Carbamic acid,[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]-,9H-fluoren-9-ylmethyl ester structure

Carbamic acid,[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]-,9H-fluoren-9-ylmethyl ester

Iupac Name:5-chloro-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
CAS No.:199596-24-2
Molecular Weight:308.769
1. Names and Identifiers
1.1 Name
Carbamic acid,[(1S)-2-(methoxymethylamino)-2-oxo-1-(phenylmethyl)ethyl]-,9H-fluoren-9-ylmethyl ester
1.2 CAS No.
199596-24-2
1.3 CID
6519698
1.4 Molecular Formula
C12H25O4P (isomer)
1.5 Inchi
InChI=1S/C17H13ClN4/c18-14-9-10-16(20-12-14)21-22-17(13-6-2-1-3-7-13)15-8-4-5-11-19-15/h1-12H,(H,20,21)/b22-17+
1.6 InChkey
YHHFKWKMXWRVTJ-OQKWZONESA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C(=NNC2=NC=C(C=C2)Cl)C3=CC=CC=N3
1.8 Isomers Smiles
C1=CC=C(C=C1)/C(=N\NC2=NC=C(C=C2)Cl)/C3=CC=CC=N3
2. Computational chemical data
  • Molecular Weight:308.769g/mol
  • Molecular Formula:C12H25O4P
  • Compound Is Canonicalized:True
  • Exact Mass:308.083
  • Monoisotopic Mass:308.083
  • Complexity:368
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:50.2A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7gAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAIYAAAADArBHiQ9sJJqEACg AzZnZACShCkxByAc2CA4ZpiIIOLBk5HEIAhgmALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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