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Molecule
N-(3-Methoxy-3-Oxopropyl)-N-Phenyl-Β-Alanine Methyl Ester
CAS: 53733-94-1 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53733-94-1
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
53733-94-1
SMILES
COC(=O)CCN(CCC(=O)OC)c1ccccc1
InChI Key
NQMXUYSFHRWLLV-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
Names and Synonyms
- N-(3-Methoxy-3-Oxopropyl)-N-Phenyl-Β-Alanine Methyl Ester Synonym
- β-Alanine, N-(3-methoxy-3-oxopropyl)-N-phenyl-, methyl ester Synonym
- Propionic acid, 3,3′-(phenylimino)di-, dimethyl ester Synonym
- N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester Synonym
- N,N-Bis[2-(methoxycarbonyl)ethyl]aniline Synonym
- N,N-Di(β-methoxycarbonylethyl)aniline Synonym
- N,N-Bis(2-methoxycarboxyethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C=1C=CC=CC1)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-18-13(16)8-10-15(11-9-14(17)19-2)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQMXUYSFHRWLLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 1.6191999999999993 | RDKit |
| 1.6192 | RDKit | |
| Molar Refractivity | 71.92100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 265.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 265.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19NO4.
