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Molecule
1-(1,1-Dimethylethyl) 4-(4-Carboxyphenyl)-1-Piperidinecarboxylate
CAS: 149353-75-3 · C17H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149353-75-3
- Molecular Formula
- C17H23NO4
- Molecular Mass
- 305.37 g/mol
Identifiers
CAS Registry Number
149353-75-3
SMILES
CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChI Key
YCNVQGGUCDVTIZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)
Names and Synonyms
- 1-(1,1-Dimethylethyl) 4-(4-Carboxyphenyl)-1-Piperidinecarboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester Synonym
- 1-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate Synonym
- 4-(4-Carboxyphenyl)piperidine-1-carboxylic acid tert-butyl ester Synonym
- 4-[1-(tert-Butoxycarbonyl)piperidin-4-yl]benzoic acid Synonym
- N-Boc-4-(4-carboxyphenyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.37 g/mol | CAS Common Chemistry |
| 305.3740000000001 g/mol | RDKit | |
| 305.374 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCN(C(=O)OC(C)(C)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=YCNVQGGUCDVTIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 4-(4-carboxyphenyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 3.4993000000000016 | RDKit |
| 3.4993 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 83.18330000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 305.162708216 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 |
|---|
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.
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MW = 305.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H23NO4.
