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N-[3-(Acetylamino)Phenyl]-N-(3-Methoxy-3-Oxopropyl)-Β-Alanine Methyl Ester
CAS: 61038-96-8 | C16H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61038-96-8
Molecular Formula:
C16H22N2O5
Molecular Mass:
322.36 g/mol
Names and Synonyms:
N-[3-(Acetylamino)Phenyl]-N-(3-Methoxy-3-Oxopropyl)-Β-Alanine Methyl Ester
β-Alanine, N-[3-(acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester
m-Acetylamino-N,N-bis(β-methoxycarbonylethyl)aniline
m-Acetamido-N,N-bis[2-(methoxycarbonyl)ethyl]aniline
m-[Bis(β-carbomethoxyethyl)amino]acetanilide
N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester
Identifiers:
SMILES:
COC(=O)CCN(CCC(=O)OC)c1cccc(N=C(C)O)c1
InChI:
InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.36100000000005 g/mol | RDKit | |
| 322.152871804 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C=1C=CC=C(C1)NC(=O)C)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=SXJIGSGZTVVZEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.43 Ų | RDKit |
| LogP | 2.227099999999999 | RDKit |
| Molar Refractivity | 87.31880000000005 | RDKit |
