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Molecule
N-Acetyl-3-Chloro-L-Alanine Methyl Ester
CAS: 18635-38-6 · C6H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18635-38-6
- Molecular Formula
- C6H10ClNO3
- Molecular Mass
- 179.60 g/mol
Identifiers
CAS Registry Number
18635-38-6
SMILES
COC(=O)[C@H](CCl)N=C(C)O
InChI Key
IGKDMFMKAAPDDN-YFKPBYRVSA-N
InChI
InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
Names and Synonyms
- N-Acetyl-3-Chloro-L-Alanine Methyl Ester Common Name
- L-Alanine, N-acetyl-3-chloro-, methyl ester Synonym
- Alanine, N-acetyl-3-chloro-, methyl ester, L- Synonym
- N-Acetyl-3-chloro-L-alanine methyl ester Synonym
- NSC 146379 Synonym
- (R)-Methyl 2-acetamido-3-chloropropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.60 g/mol | CAS Common Chemistry |
| 179.603 g/mol | RDKit | |
| 179.6 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)OC)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IGKDMFMKAAPDDN-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | N-Acetyl-3-chloro-L-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.7431999999999999 | RDKit |
| 0.7432 | RDKit | |
| Molar Refractivity | 42.261800000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 179.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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60
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20
0 ppm
| 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 = 179.60 g/mol. Edit any field — others recompute live.
