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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-,2-[3-(4-methoxyphenyl)-1,3,4,5,6,7-hexamethylbicyclo[2.2.1]hept-5-en-2-ylidene]ethyl ester structure
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-,2-[3-(4-methoxyphenyl)-1,3,4,5,6,7-hexamethylbicyclo[2.2.1]hept-5-en-2-ylidene]ethyl ester structure

2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-,2-[3-(4-methoxyphenyl)-1,3,4,5,6,7-hexamethylbicyclo[2.2.1]hept-5-en-2-ylidene]ethyl ester

Iupac Name:(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CAS No.:96034-57-0
Molecular Weight:310.26
1. Names and Identifiers
1.1 Name
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-,2-[3-(4-methoxyphenyl)-1,3,4,5,6,7-hexamethylbicyclo[2.2.1]hept-5-en-2-ylidene]ethyl ester
1.2 CAS No.
96034-57-0
1.3 CID
10566895
1.4 Molecular Formula
C35H35F3O8S (isomer)
1.5 Inchi
InChI=1S/C13H14N2O7/c16-10-5-11(12(17)18)14(6-10)13(19)22-7-8-1-3-9(4-2-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,17,18)/t10-,11+/m1/s1
1.6 InChkey
JMJMJDNHVXYAOC-MNOVXSKESA-N
1.7 Canonical Smiles
C1C(CN(C1C(=O)O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O
1.8 Isomers Smiles
C1[C@H](CN([C@@H]1C(=O)O)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O
2. Properties
3.1 Melting Point
182-183 oC
3. 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

4. Computational chemical data
  • Molecular Weight:310.26g/mol
  • Molecular Formula:C35H35F3O8S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:310.08010079
  • Monoisotopic Mass:310.08010079
  • Complexity:442
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:133
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:2
  • 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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