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Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)- structure
Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)- structure

Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)-

Iupac Name:(2R)-pyrrolidine-2-carboxylic acid
CAS No.:344-25-2
Molecular Weight:115.13046
1. Names and Identifiers
1.1 Name
Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)-
1.2 Synonyms

228702-78-1 228703-09-1 CTK1A0295 CTK1A0296 Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)- Cyclopropanecarbonylchloride, 3-[(1E)-2-fluoro-1-propenyl]-2,2-dimethyl-, (1R,3R)- (9CI) Cyclopropanecarbonylchloride, 3-[(1Z)-2-fluoro-1-propen-1-yl]-2,2-dimethyl-, (1R,3R)-

1.3 CAS No.
344-25-2
1.4 CID
8988
1.5 Molecular Formula
C45H76O3 (isomer)
1.6 Inchi
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
1.7 InChkey
ONIBWKKTOPOVIA-SCSAIBSYSA-N
1.8 Canonical Smiles
C1CC(NC1)C(=O)O
1.9 Isomers Smiles
C1C[C@@H](NC1)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
223℃
3.2 Vapour
3.02X10-8 mm Hg at 25 deg C (est)
3.3 Refractive Index
85 ° (C=4, H2O)
3.4 Alpha
84.75 o (C=4, H2O)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S24/25
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:115.13046g/mol
  • Molecular Formula:C45H76O3
  • XLogP3-AA:_2.5
  • Exact Mass:115.063329
  • Monoisotopic Mass:115.063329
  • Complexity:103
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3
  • Heavy Atom Count:8
  • 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
8. Question & Answer
  • I am learning about proteins and we have learned that the C-N bond is rigid because of it's partial double-bond character. We have also learned that proline is commonly found in beta turns (type 1) because it can isomerize from trans to cis (which helps make the 180 degree turn). I don't understand...
  • I'm modelling a small set of proline analogues - extra functional groups, sulfur in the ring. Using Gaussian / DMACRYS. --functional B3LYP EmpiricalDispersion=GD3BJ --basis_set 6-311G** or -fun B3LYP EmpiricalDispersion=GD3BJ -bas 6-311G** Would EmpiricalDispersion=GD3BJ go under -fun, or would it ...
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