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Molecule
(S)-1,1-Dimethylethyl 3-Amino-2-Oxo-2,3,4,5-Tetrahydro-1H-Benz[B]Azepin-1-Acetate
CAS: 109010-60-8 · C16H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109010-60-8
- Molecular Formula
- C16H22N2O3
- Molecular Mass
- 290.36 g/mol
Identifiers
CAS Registry Number
109010-60-8
SMILES
CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21
InChI Key
QTEDVVHLTMELTB-LBPRGKRZSA-N
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1
Names and Synonyms
- (S)-1,1-Dimethylethyl 3-Amino-2-Oxo-2,3,4,5-Tetrahydro-1H-Benz[B]Azepin-1-Acetate Synonym
- 1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (3S)- Synonym
- 1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (S)- Synonym
- (S)-1,1-Dimethylethyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benz[b]azepin-1-acetate Synonym
- (S)-1-[(tert-Butyloxycarbonyl)methyl]-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.36 g/mol | CAS Common Chemistry |
| 290.363 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CN1C(=O)C(N)CCC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QTEDVVHLTMELTB-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | (S)-1,1-Dimethylethyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benz[b]azepin-1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.63 Ų | RDKit |
| 72.4 Ų | chempirical lib | |
| LogP | 1.6348 | RDKit |
| Molar Refractivity | 80.93640000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 290.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 290.36 g/mol. Edit any field — others recompute live.
