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1,1-Dimethylethyl (2S)-2-(Phenylmethyl)-1-Piperazinecarboxylate
CAS: 169447-86-3 | C16H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169447-86-3
Molecular Formula:
C16H24N2O2
Molecular Mass:
276.38 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2S)-2-(Phenylmethyl)-1-Piperazinecarboxylate
1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (2S)-
1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (S)-
1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate
(S)-1-Boc-2-benzylpiperazine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1
InChI:
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 276.183778008 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QKUHUJCLUFLGCI-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.4380000000000006 | RDKit |
| Molar Refractivity | 79.74370000000005 | RDKit |
