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Molecule
1-(2-Chloroacetyl)-L-Proline
CAS: 23500-10-9 · C7H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23500-10-9
- Molecular Formula
- C7H10ClNO3
- Molecular Mass
- 191.61 g/mol
Identifiers
CAS Registry Number
23500-10-9
SMILES
O=C(O)[C@@H]1CCCN1C(=O)CCl
InChI Key
LXDUOIDIFSKLNB-YFKPBYRVSA-N
InChI
InChI=1S/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1
Names and Synonyms
- 1-(2-Chloroacetyl)-L-Proline Systematic Name
- L-Proline, 1-(2-chloroacetyl)- Synonym
- Proline, 1-(chloroacetyl)-, L- Synonym
- L-Proline, 1-(chloroacetyl)- Synonym
- 1-(2-Chloroacetyl)-L-proline Synonym
- N-α-Chloroacetyl-L-proline Synonym
- (S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxylic acid Synonym
- 1-(2-ChloroacetyL)proline Synonym
- (2S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.61 g/mol | CAS Common Chemistry |
| 191.614 g/mol | RDKit | |
| 191.611 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1CCCC1C(=O)O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LXDUOIDIFSKLNB-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 1-(2-Chloroacetyl)-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 0.30079999999999996 | RDKit |
| 0.3008 | RDKit | |
| Molar Refractivity | 43.090800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 191.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 191.61 g/mol. Edit any field — others recompute live.
