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Molecule
Benzenepropanoic Acid, Β-Amino-, Ethyl Ester, Hydrochloride (1:1), (Βs)-
CAS: 167834-24-4 · C11H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 167834-24-4
- Molecular Formula
- C11H16ClNO2
- Molecular Mass
- 229.71 g/mol
Identifiers
CAS Registry Number
167834-24-4
SMILES
CCOC(=O)C[C@H](N)c1ccccc1.Cl
InChI Key
ATSZQDTVNRNXKB-PPHPATTJSA-N
InChI
InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
Names and Synonyms
- Benzenepropanoic Acid, Β-Amino-, Ethyl Ester, Hydrochloride (1:1), (Βs)- Systematic Name
- Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride (1:1), (βS)- Synonym
- Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (S)- Synonym
- Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride, (βS)- Synonym
- (S)-3-Amino-3-phenylpropanoic acid ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70700000000005 g/mol | RDKit | |
| 229.707 g/mol | RDKit | |
| 229.704 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATSZQDTVNRNXKB-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, β-amino-, ethyl ester, hydrochloride (1:1), (βS)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0614000000000003 | RDKit |
| 2.0614 | RDKit | |
| Molar Refractivity | 61.86840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 229.086956432 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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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 = 229.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO2.
