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VUSDWGHGQISTQC-UHFFFAOYSA-N structure
VUSDWGHGQISTQC-UHFFFAOYSA-N structure

VUSDWGHGQISTQC-UHFFFAOYSA-N

CAS No.: 12237-02-4
Modify Date.: 2022-02-11 13:57
1. Names and Identifiers
1.1 Name
VUSDWGHGQISTQC-UHFFFAOYSA-N
1.2 Synonyms

1-pyrrolidinecarboxamide, n-(4-nitrophenyl)- AC1MG1US AKOS003237372 MCULE-6146424821 MOLPORT-001-030-081 n-(4-nitrophenyl)pyrrolidine-1-carboxamide N-(4-nitrophenyl)pyrrolidinylcarboxamide N-(p-nitrophenylcarbamoyl)pyrrolidine pyrrolidine-1-carboxylic acid (4-nitro-phenyl)amide pyrrolidine-1-carboxylic acid (4-nitro-phenyl)-amide SR-01000275097 SR-01000275097-1 ST50850077 STK459571 ZINC5060298

1.3 CAS No.
12237-02-4
1.4 Molecular Formula
C18H18N2O4S3 (isomer)
1.5 Inchi
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
1.6 InChkey
WTIFIAZWCCBCGE-UUOKFMHZSA-N
1.7 Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N
1.8 Isomers Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N
2. Computational chemical data
  • Molecular Weight: g/mol
  • Molecular Formula: C18H18N2O4S3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 363.05799942
  • Monoisotopic Mass: 363.05799942
  • Complexity: 598
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 202
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 4
  • 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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