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Home> Hot Product Listed C   > CHEMBL84391
869786-49-2 structure

CHEMBL84391

Iupac Name:3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CAS No.:869786-49-2
Molecular Weight:230.264
Molecular Formula:C21H27N5O4S (isomer)
Names and Identifiers
Synonyms

(3-(2-((3-methoxybenzyl)oxy)phenyl)isoxazol-5-yl)methanol {3-[2-(3-methoxy-benzyloxy)-phenyl]-isoxazol-5-yl}-methanol 3-[2-(3-methoxybenzyloxy)phenyl]isoxazole-5-methanol bdbm50130993

Inchi
InChI=1S/C10H18N2O4/c1-9(2,3)16-8(15)12-10(7(13)14)4-5-11-6-10/h11H,4-6H2,1-3H3,(H,12,15)(H,13,14)
InChkey
YYLURLWWCZBOQG-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC1(CCNC1)C(=O)O
Properties
Refractive Index
1.514
HS Code
2933990090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:230.264g/mol
  • Molecular Formula:C21H27N5O4S
  • Compound Is Canonicalized:True
  • Exact Mass:230.127
  • Monoisotopic Mass:230.127
  • Complexity:298
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87.7A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADMzBgAQCCALABgAI AACQGAAAAAAAAAAAAIGIAAECQBgAwCAcQAAGFACQAAAkAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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