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N-Boc Phenylalanyl Chloride
CAS: 102123-74-0 | C15H20ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
102123-74-0
Molecular Formula:
C15H20ClNO3
Molecular Mass:
297.78 g/mol
Names and Synonyms:
N-Boc Phenylalanyl Chloride
Carbamic acid, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
Carbamic acid, [3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
(3S)-(-)-3-tert-Butoxycarbonylamino-1-chloro-4-phenyl-2-butanone
(3S)-3-(tert-Butoxycarbonylamino)-1-chloro-4-phenyl-2-butanone
N-Boc phenylalanyl chloride
(3S)-3-(tert-Butoxycarbonyl)amino-1-chloro-4-phenyl-2-butanone
(S)-tert-Butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(=O)CCl
InChI:
InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
Key Properties
Melting Point
103 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.78 g/mol | CAS Common Chemistry |
| 297.78200000000004 g/mol | RDKit | |
| 297.11317118 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)CCl)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAKDNFBATYIEIE-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | N-Boc phenylalanyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 3.1347000000000023 | RDKit |
| Molar Refractivity | 80.56280000000005 | RDKit |
