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Molecule
(2S,3S)-(-)-3-Tert-Butoxycarbonylamino-1,2-Epoxy-4-Phenylbutane
CAS: 98737-29-2 · C15H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98737-29-2
- Molecular Formula
- C15H21NO3
- Molecular Mass
- 263.34 g/mol
Identifiers
CAS Registry Number
98737-29-2
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)[C@H]1CO1
InChI Key
NVPOUMXZERMIJK-QWHCGFSZSA-N
InChI
InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
Names and Synonyms
- (2S,3S)-(-)-3-Tert-Butoxycarbonylamino-1,2-Epoxy-4-Phenylbutane Systematic Name
- Carbamic acid, N-[(1S)-1-[(2S)-2-oxiranyl]-2-phenylethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (1-oxiranyl-2-phenylethyl)-, 1,1-dimethylethyl ester, [S-(R*,R*)]- Synonym
- Carbamic acid, [(1S)-1-(2S)-oxiranyl-2-phenylethyl]-, 1,1-dimethylethyl ester Synonym
- (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane Synonym
- tert-Butyl [(1S)-1-((2S)-oxiranyl)-2-phenylethyl]carbamate Synonym
- (2S)-[(1S)-1-[(tert-Butoxycarbonyl)amino]-2-phenylethyl]oxirane Synonym
- tert-Butyl [(1S)-1-[(2S)-oxiranyl]-2-phenylethyl]carbamate Synonym
- [(1S)-1-((2S)-Oxiranyl)-2-phenylethyl]carbamic acid tert-butyl ester Synonym
- tert-Butyl [(1S)-1-((2S)-oxiran-2-yl)-2-phenylethyl]carbamate Synonym
- (2S,3S)-3-[(tert-Butoxycarbonyl)amino]-1,2-epoxy-4-phenylbutane Synonym
- tert-Butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.34 g/mol | CAS Common Chemistry |
| 263.337 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVPOUMXZERMIJK-QWHCGFSZSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.35 Ų | RDKit |
| 51.05 Ų | chempirical lib | |
| LogP | 2.725600000000001 | RDKit |
| 2.7256 | RDKit | |
| Molar Refractivity | 74.57580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 263.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 263.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H21NO3.
