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Proline, 2-methyl-1-(2,2,2-trifluoroacetyl)- structure
Proline, 2-methyl-1-(2,2,2-trifluoroacetyl)- structure

Proline, 2-methyl-1-(2,2,2-trifluoroacetyl)-

Iupac Name:3-[(8S)-8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CAS No.: 151342-35-7
Molecular Weight:489.016
Modify Date.: 2022-02-11 10:21
1. Names and Identifiers
1.1 Name
Proline, 2-methyl-1-(2,2,2-trifluoroacetyl)-
1.2 Synonyms

2-Methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

1.3 CAS No.
151342-35-7
1.4 CID
127757
1.5 Molecular Formula
C15H20O (isomer)
1.6 Inchi
InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
1.7 InChkey
FXGHOAZJQNLNFD-KRWDZBQOSA-N
1.8 Canonical Smiles
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C
1.9 Isomers Smiles
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5C[C@H](CCN5C6=CC=CC=C64)CN(C)C
2. Properties
3.1 Vapour pressure
4.11E-20mmHg at 25°C
3.1 Precise Quality
488.19800
3.1 PSA
59.27000
3.1 logP
4.95500
3. Safety and Handling
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 489.016g/mol
  • Molecular Formula: C15H20O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.4
  • Exact Mass: 452.22122615
  • Monoisotopic Mass: 452.22122615
  • Complexity: 869
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 59.3
  • Heavy Atom Count: 34
  • Defined Atom Stereocenter Count: 1
  • 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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