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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanine 4-Nitrophenyl Ester
CAS: 2483-49-0 · C14H18N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2483-49-0
- Molecular Formula
- C14H18N2O6
- Molecular Mass
- 310.31 g/mol
Identifiers
CAS Registry Number
2483-49-0
SMILES
C[C@H](N=C(O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
SUHFNHHZORGDFI-VIFPVBQESA-N
InChI
InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-L-Alanine 4-Nitrophenyl Ester Synonym
- L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Alanine, N-carboxy-, N-tert-butyl p-nitrophenyl ester, L- Synonym
- Alanine, N-carboxy-, N-tert-butyl p-nitrophenyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester Synonym
- p-Nitrophenyl tert-butoxycarbonyl-L-alaninate Synonym
- p-Nitrophenyl N-tert-butoxycarbonyl-L-alaninate Synonym
- N-(tert-Butyloxycarbonyl)-L-alanine p-nitrophenyl ester Synonym
- p-Nitrophenyl N-tert-butyloxycarbonyl-L-alaninate Synonym
- tert-Butyloxycarbonyl-L-alanine p-nitrophenyl ester Synonym
- N-tert-Butoxycarbonyl-L-alanine p-nitrophenyl ester Synonym
- BOC-L-Alanine p-nitrophenyl ester Synonym
- (4-Nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.31 g/mol | CAS Common Chemistry |
| 310.306 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)OC1=CC=C(C=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUHFNHHZORGDFI-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 78 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.26000000000002 Ų | RDKit |
| 111.26 Ų | RDKit | |
| 106.42 Ų | chempirical lib | |
| LogP | 2.617800000000001 | RDKit |
| 2.6178 | RDKit | |
| Molar Refractivity | 79.09520000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 310.116486296 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
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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 = 310.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O6.
