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Molecule
4-[4-[(5S)-5-(Aminomethyl)-2-Oxo-1,3-Oxazolidin-3-Yl]Phenyl]-Morpholin-3-One
CAS: 446292-10-0 · C14H17N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446292-10-0
- Molecular Formula
- C14H17N3O4
- Molecular Mass
- 291.31 g/mol
Identifiers
CAS Registry Number
446292-10-0
SMILES
NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChI Key
DEXXSYVEWAYIGZ-LBPRGKRZSA-N
InChI
InChI=1S/C14H17N3O4/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/t12-/m0/s1
Names and Synonyms
- 4-[4-[(5S)-5-(Aminomethyl)-2-Oxo-1,3-Oxazolidin-3-Yl]Phenyl]-Morpholin-3-One Systematic Name
- 3-Morpholinone, 4-[4-[(5S)-5-(aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]- Synonym
- 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone Synonym
- 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one Synonym
- 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-morpholin-3-one Synonym
- (S)-4-[4-(5-Aminomethyl-2-oxooxazolidin-3-yl)phenyl]morpholin-3-one Synonym
- 4-[4-((S)-5-[Aminomethyl]-2-oxooxazolidin-3-yl)phenyl]morpholine-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.31 g/mol | CAS Common Chemistry |
| 291.30699999999996 g/mol | RDKit | |
| 291.307 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CN)CN1C2=CC=C(C=C2)N3C(=O)COCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O4/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/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEXXSYVEWAYIGZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 148.3-149.8 °C | CAS Common Chemistry |
| Name | 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-morpholin-3-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 0.33369999999999944 | RDKit |
| 0.3337 | RDKit | |
| Molar Refractivity | 76.28340000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 291.121906024 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 |
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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.
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MW = 291.31 g/mol. Edit any field — others recompute live.
