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Molecule
1-Piperidinecarboxylic Acid, 3-(Aminomethyl)-, 1,1-Dimethylethyl Ester, (3S)-
CAS: 140645-24-5 · C11H22N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140645-24-5
- Molecular Formula
- C11H22N2O2
- Molecular Mass
- 214.31 g/mol
Identifiers
CAS Registry Number
140645-24-5
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1
InChI Key
WPWXYQIMXTUMJB-VIFPVBQESA-N
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3/t9-/m0/s1
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 3-(Aminomethyl)-, 1,1-Dimethylethyl Ester, (3S)- Synonym
- 1-Piperidinecarboxylic acid, 3-(aminomethyl)-, 1,1-dimethylethyl ester, (3S)- Synonym
- 1-Piperidinecarboxylic acid, 3-(aminomethyl)-, 1,1-dimethylethyl ester, (S)- Synonym
- (S)-3-Aminomethyl-1-piperidinecarboxylic acid tert-butyl ester Synonym
- tert-Butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate Synonym
- 1,1-Dimethylethyl (3S)-3-(aminomethyl)-1-piperidinecarboxylate Synonym
- (S)-tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate Synonym
- 1,1-Dimethylethyl (3S)-3-(aminomethyl)-1-piperidinecarboxylate Synonym
- tert-Butyl (S)-3-(aminomethyl)piperidine-1-carboxylate Synonym
- (S)-1-tert-Butoxycarbonyl-3-(aminomethyl)piperidine Synonym
- (S)-1-Boc-3-(Aminomethyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.31 g/mol | CAS Common Chemistry |
| 214.30899999999994 g/mol | RDKit | |
| 214.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC(CN)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPWXYQIMXTUMJB-VIFPVBQESA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 3-(aminomethyl)-, 1,1-dimethylethyl ester, (3S)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 1.5922 | RDKit |
| Molar Refractivity | 59.585400000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 214.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 214.31 g/mol. Edit any field — others recompute live.
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