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Molecule
1-(1,1-Dimethylethyl) 4-Methyl 4-(Aminomethyl)-1,4-Piperidinedicarboxylate
CAS: 362703-35-3 · C13H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 362703-35-3
- Molecular Formula
- C13H24N2O4
- Molecular Mass
- 272.35 g/mol
Identifiers
CAS Registry Number
362703-35-3
SMILES
COC(=O)C1(CN)CCN(C(=O)OC(C)(C)C)CC1
InChI Key
HZHZQEZZXBLFHO-UHFFFAOYSA-N
InChI
InChI=1S/C13H24N2O4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9,14H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 4-Methyl 4-(Aminomethyl)-1,4-Piperidinedicarboxylate Systematic Name
- 1,4-Piperidinedicarboxylic acid, 4-(aminomethyl)-, 1-(1,1-dimethylethyl) 4-methyl ester Synonym
- 1-(1,1-Dimethylethyl) 4-methyl 4-(aminomethyl)-1,4-piperidinedicarboxylate Synonym
- 1-O-tert-Butyl 4-O-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate Synonym
- 1-tert-Butyl 4-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.35 g/mol | CAS Common Chemistry |
| 272.3450000000001 g/mol | RDKit | |
| 272.345 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)OC)(CN)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N2O4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9,14H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZHZQEZZXBLFHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 4-methyl 4-(aminomethyl)-1,4-piperidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.86 Ų | RDKit |
| 81.63 Ų | chempirical lib | |
| LogP | 1.1353999999999997 | RDKit |
| 1.1354 | RDKit | |
| Molar Refractivity | 70.54440000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 272.173607248 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 |
|---|
200 ppm
180
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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 = 272.35 g/mol. Edit any field — others recompute live.
