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Phenylmethyl N-[(1S,2R)-1-(Aminocarbonyl)-2-Hydroxypropyl]Carbamate
CAS: 49705-98-8 | C12H16N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
49705-98-8
Molecular Formula:
C12H16N2O4
Molecular Mass:
252.27 g/mol
Names and Synonyms:
Phenylmethyl N-[(1S,2R)-1-(Aminocarbonyl)-2-Hydroxypropyl]Carbamate
Carbamic acid, N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester
Carbamic acid, [1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester, [R-(R*,S*)]-
Carbamic acid, [(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester
Phenylmethyl N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]carbamate
N-(Benzyloxycarbonyl)-L-threonine amide
N-Benzyloxycarbonylthreonine amide
Cbz-L-threoninamide
Identifiers:
SMILES:
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=N)O
InChI:
InChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1
Key Properties
Melting Point
82-83 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| 252.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)N)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYZXYZOBPGPOFQ-SCZZXKLOSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Phenylmethyl N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.13000000000001 Ų | RDKit |
| LogP | 1.40187 | RDKit |
| Molar Refractivity | 67.11910000000003 | RDKit |
