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Molecule
1-(1,1-Dimethylethyl) 4-Methyl 1,4-Piperidinedicarboxylate
CAS: 124443-68-1 · C12H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124443-68-1
- Molecular Formula
- C12H21NO4
- Molecular Mass
- 243.30 g/mol
Identifiers
CAS Registry Number
124443-68-1
SMILES
COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChI Key
PTZNCCIULVXFIJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4/h9H,5-8H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 4-Methyl 1,4-Piperidinedicarboxylate Systematic Name
- 1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-methyl ester Synonym
- 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate Synonym
- Methyl 1-tert-butoxycarbonylpiperidine-4-carboxylate Synonym
- NSC 693923 Synonym
- 4-(Methoxycarbonyl)piperidine-1-carboxylic acid tert-butyl ester Synonym
- N-Boc-piperidine-4-carboxylic acid methyl ester Synonym
- 1-tert-Butyl 4-methyl piperidine-1,4-dicarboxylate Synonym
- tert-Butyl 4-(methoxycarbonyl)piperidine-1-carboxylate Synonym
- 1-O-tert-Butyl 4-O-methyl piperidine-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999997 g/mol | RDKit | |
| 243.303 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTZNCCIULVXFIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 1.8064999999999998 | RDKit |
| 1.8065 | RDKit | |
| Molar Refractivity | 62.54700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 243.147058152 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
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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 = 243.30 g/mol. Edit any field — others recompute live.
Related
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