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Molecule
1-[(1,1-Dimethylethoxy)Carbonyl]-2-Piperidinepropanoic Acid
CAS: 669713-96-6 · C13H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 669713-96-6
- Molecular Formula
- C13H23NO4
- Molecular Mass
- 257.33 g/mol
Identifiers
CAS Registry Number
669713-96-6
SMILES
CC(C)(C)OC(=O)N1CCCCC1CCC(=O)O
InChI Key
BRQMDBOVDLUBAI-UHFFFAOYSA-N
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
Names and Synonyms
- 1-[(1,1-Dimethylethoxy)Carbonyl]-2-Piperidinepropanoic Acid Synonym
- 2-Piperidinepropanoic acid, 1-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 1-[(1,1-Dimethylethoxy)carbonyl]-2-piperidinepropanoic acid Synonym
- 3-[1-(tert-Butoxycarbonyl)piperidin-2-yl]propanoic acid Synonym
- 1-Boc-2-(2-Carboxyethyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.33 g/mol | CAS Common Chemistry |
| 257.3299999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCCC1CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=BRQMDBOVDLUBAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(1,1-Dimethylethoxy)carbonyl]-2-piperidinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 2.6408000000000005 | RDKit |
| 2.6408 | RDKit | |
| Molar Refractivity | 67.44880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 257.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 257.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H23NO4.
