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Molecule
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
Identifiers
CAS Registry Number
49705-98-8
SMILES
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=N)O
InChI Key
PYZXYZOBPGPOFQ-SCZZXKLOSA-N
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
Names and Synonyms
- Phenylmethyl N-[(1S,2R)-1-(Aminocarbonyl)-2-Hydroxypropyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester Synonym
- Carbamic acid, [1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester, [R-(R*,S*)]- Synonym
- Carbamic acid, [(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester Synonym
- Phenylmethyl N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]carbamate Synonym
- N-(Benzyloxycarbonyl)-L-threonine amide Synonym
- N-Benzyloxycarbonylthreonine amide Synonym
- Cbz-L-threoninamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| 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 |
| 106.13 Ų | RDKit | |
| LogP | 1.40187 | RDKit |
| 1.4019 | RDKit | |
| Molar Refractivity | 67.11910000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 252.111006992 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
180
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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 = 252.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O4.
