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Molecule
4-(Benzyloxycarbonylamino)Butyric Acid
CAS: 5105-78-2 · C12H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5105-78-2
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
5105-78-2
SMILES
O=C(O)CCCN=C(O)OCc1ccccc1
InChI Key
STQMDRQJSNKUAW-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
Names and Synonyms
- 4-(Benzyloxycarbonylamino)Butyric Acid Systematic Name
- Butanoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- Synonym
- Butyric acid, 4-(carboxyamino)-, N-benzyl ester Synonym
- Butyric acid, 4-(carboxyamino)-, 4-benzyl ester Synonym
- 4-[[(Phenylmethoxy)carbonyl]amino]butanoic acid Synonym
- Carbobenzoxy-4-aminobutyric acid Synonym
- N-Carbobenzyloxy-γ-aminobutyric acid Synonym
- 4-(Benzyloxycarbonylamino)butyric acid Synonym
- 4-(Benzyloxycarbonylamino)butanoic acid Synonym
- N-Benzyloxycarbonyl-γ-aminobutyric acid Synonym
- 4-[(N-Carbobenzoxy)amino]butyric acid Synonym
- 4-((N-Benzyloxycarbonyl)amino)butyric acid Synonym
- NSC 120007 Synonym
- Benzyl (3-carboxypropyl)carbamate Synonym
- 4-(Cbz-amino)butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.25500000000002 g/mol | RDKit | |
| 237.255 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=STQMDRQJSNKUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 4-(Benzyloxycarbonylamino)butyric acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9820000000000002 | RDKit |
| 1.982 | RDKit | |
| Molar Refractivity | 63.03160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 237.26 g/mol. Edit any field — others recompute live.
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