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Molecule
1,3-Piperidinedicarboxylic Acid, 3-(Phenylmethyl)-, 1-(1,1-Dimethylethyl) Ester
CAS: 170838-83-2 · C18H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 170838-83-2
- Molecular Formula
- C18H25NO4
- Molecular Mass
- 319.40 g/mol
Identifiers
CAS Registry Number
170838-83-2
SMILES
CC(C)(C)OC(=O)N1CCCC(Cc2ccccc2)(C(=O)O)C1
InChI Key
SLWITFDUIZLEJL-UHFFFAOYSA-N
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
Names and Synonyms
- 1,3-Piperidinedicarboxylic Acid, 3-(Phenylmethyl)-, 1-(1,1-Dimethylethyl) Ester Systematic Name
- 1,3-Piperidinedicarboxylic acid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester Synonym
- 3-Benzyl-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid Synonym
- 3-Benzylpiperidine-1,3-dicarboxylic acid 1-tert butyl ester Synonym
- 3-Benzyl-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.40 g/mol | CAS Common Chemistry |
| 319.40100000000007 g/mol | RDKit | |
| 319.401 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC(C(=O)O)(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=SLWITFDUIZLEJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Piperidinedicarboxylic acid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 3.3310000000000013 | RDKit |
| 3.331 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 87.25580000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 319.17835828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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 = 319.40 g/mol. Edit any field — others recompute live.
