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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 3674-18-8 · C18H22N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3674-18-8
- Molecular Formula
- C18H22N2O6
- Molecular Mass
- 362.38 g/mol
Identifiers
CAS Registry Number
3674-18-8
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChI Key
NHUCANAMPJGMQL-CYBMUJFWSA-N
InChI
InChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-8,13H,9-11H2,1-3H3,(H,19,24)/t13-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine 2,5-Dioxo-1-Pyrrolidinyl Ester Systematic Name
- D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-[(N-carboxy-3-phenyl-D-alanyl)oxy]-, tert-butyl ester Synonym
- Carbamic acid, [2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxo-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester, (R)- Synonym
- Carbamic acid, [(1R)-2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxo-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-D-phenylalanine 2,5-dioxo-1-pyrrolidinyl ester Synonym
- tert-Butyloxycarbonyl-(R)-phenylalanine N-hydroxysuccinimide ester Synonym
- Boc-D-Phe-OSu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.38 g/mol | CAS Common Chemistry |
| 362.3820000000002 g/mol | RDKit | |
| 362.382 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)ON1C(=O)CCC1=O)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-8,13H,9-11H2,1-3H3,(H,19,24)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NHUCANAMPJGMQL-CYBMUJFWSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-D-phenylalanine 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.5 Ų | RDKit |
| 105.27 Ų | chempirical lib | |
| LogP | 1.934 | RDKit |
| 2.05 | chempirical lib | |
| Molar Refractivity | 92.01480000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 362.14778642399995 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 = 362.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22N2O6.
