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Molecule
3-Morpholinone, 4-[4-[(5S)-5-(Aminomethyl)-2-Oxo-3-Oxazolidinyl]Phenyl]-, Hydrochloride (1:1)
CAS: 898543-06-1 · C14H18ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 898543-06-1
- Molecular Formula
- C14H18ClN3O4
- Molecular Mass
- 327.77 g/mol
Identifiers
CAS Registry Number
898543-06-1
SMILES
Cl.NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChI Key
ITMQDYQHNKXERQ-YDALLXLXSA-N
InChI
InChI=1S/C14H17N3O4.ClH/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;/h1-4,12H,5-9,15H2;1H/t12-;/m0./s1
Names and Synonyms
- 3-Morpholinone, 4-[4-[(5S)-5-(Aminomethyl)-2-Oxo-3-Oxazolidinyl]Phenyl]-, Hydrochloride (1:1) Synonym
- 3-Morpholinone, 4-[4-[(5S)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-, hydrochloride (1:1) Synonym
- 3-Morpholinone, 4-[4-[(5S)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-, monohydrochloride Synonym
- 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one hydrochloride Synonym
- 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.77 g/mol | CAS Common Chemistry |
| 327.7680000000001 g/mol | RDKit | |
| 327.768 g/mol | RDKit | |
| 327.765 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OC(CN)CN1C2=CC=C(C=C2)N3C(=O)COCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O4.ClH/c15-7-12-8-17(14(19)21-12)11-3-1-10(2-4-11)16-5-6-20-9-13(16)18;/h1-4,12H,5-9,15H2;1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITMQDYQHNKXERQ-YDALLXLXSA-N | CAS Common Chemistry |
| Name | 3-Morpholinone, 4-[4-[(5S)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.10000000000001 Ų | RDKit |
| 85.1 Ų | RDKit | |
| 84.64 Ų | chempirical lib | |
| LogP | 0.7554999999999996 | RDKit |
| 0.7555 | RDKit | |
| Molar Refractivity | 83.53140000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 327.09858373599997 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 |
|---|
200 ppm
180
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40
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.
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MW = 327.77 g/mol. Edit any field — others recompute live.
