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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Serine Methyl Ester
CAS: 1676-81-9 · C12H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1676-81-9
- Molecular Formula
- C12H15NO5
- Molecular Mass
- 253.25 g/mol
Identifiers
CAS Registry Number
1676-81-9
SMILES
COC(=O)[C@H](CO)N=C(O)OCc1ccccc1
InChI Key
CINAUOAOVQPWIB-JTQLQIEISA-N
InChI
InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Serine Methyl Ester Common Name
- L-Serine, N-[(phenylmethoxy)carbonyl]-, methyl ester Synonym
- Serine, N-carboxy-, N-benzyl methyl ester, L- Synonym
- Serine, N-carboxy-, N-benzyl methyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-serine methyl ester Synonym
- (Benzyloxycarbonyl)-L-serine methyl ester Synonym
- N-Carbobenzoxy-L-serine methyl ester Synonym
- N-(Benzyloxycarbonyl)serine methyl ester Synonym
- N-(Benzyloxycarbonyl)-L-serine methyl ester Synonym
- Methyl N-(benzyloxycarbonyl)-L-serinate Synonym
- Methyl (S)-2-((benzyloxycarbonyl)amino)-3-hydroxypropanoate Synonym
- Methyl (2S)-2-[(benzyloxycarbonyl)amino]-3-hydroxypropanoate Synonym
- (2S)-2-[(Benzyloxycarbonyl)amino]-3-hydroxypropionic acid methyl ester Synonym
- (2S)-2-[(Benzyloxycarbonyl)amino]-3-hydroxypropionic acid methyl ester Synonym
- N-Cbz-L-serine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.25 g/mol | CAS Common Chemistry |
| 253.25400000000002 g/mol | RDKit | |
| 253.254 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CINAUOAOVQPWIB-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-serine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 0.6510999999999998 | RDKit |
| 0.6511 | RDKit | |
| Molar Refractivity | 64.18460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 253.09502258 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 = 253.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO5.
