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Molecule
N-(Benzyloxycarbonyl)-6-Aminohexanoic Acid
CAS: 1947-00-8 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1947-00-8
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
1947-00-8
SMILES
O=C(O)CCCCCN=C(O)OCc1ccccc1
InChI Key
RXQDBVWDABAAHL-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
Names and Synonyms
- N-(Benzyloxycarbonyl)-6-Aminohexanoic Acid Common Name
- Hexanoic acid, 6-[[(phenylmethoxy)carbonyl]amino]- Synonym
- Hexanoic acid, 6-(carboxyamino)-, N-benzyl ester Synonym
- 6-[[(Phenylmethoxy)carbonyl]amino]hexanoic acid Synonym
- Carbobenzoxy-ε-aminocaproic acid Synonym
- N-(Carbobenzoxy)-6-aminocaproic acid Synonym
- 6-[(Benzyloxycarbonyl)amino]hexanoic acid Synonym
- N-(Benzyloxycarbonyl)-6-aminocaproic acid Synonym
- N-(Benzyloxycarbonyl)-ε-aminocaproic acid Synonym
- N-Carbobenzoxy-ε-aminohexanoic acid Synonym
- 6-(Benzyloxycarbonylamino)caproic acid Synonym
- 6-(N-Benzyloxycarbonylamino)hexanoic acid Synonym
- N-(Benzyloxycarbonyl)-6-aminohexanoic acid Synonym
- 6-(N-Carbobenzyloxyamino)hexanoic acid Synonym
- NSC 92812 Synonym
- VIB 197 Synonym
- 6-[(Carbobenzyloxy)amino]caproic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 55 °C | CAS Common Chemistry |
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.309 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RXQDBVWDABAAHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-6-aminohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.7622000000000018 | RDKit |
| 2.7622 | RDKit | |
| Molar Refractivity | 72.26560000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 265.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 265.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19NO4.
