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Molecule
1,1-Dimethylethyl (2S)-2-(Phenylmethyl)-1-Piperazinecarboxylate
CAS: 169447-86-3 · C16H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 169447-86-3
- Molecular Formula
- C16H24N2O2
- Molecular Mass
- 276.38 g/mol
Identifiers
CAS Registry Number
169447-86-3
SMILES
CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1
InChI Key
QKUHUJCLUFLGCI-AWEZNQCLSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-(Phenylmethyl)-1-Piperazinecarboxylate Systematic Name
- 1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (S)- Synonym
- 1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate Synonym
- (S)-1-Boc-2-benzylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 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 |
| 41.34 Ų | chempirical lib | |
| LogP | 2.4380000000000006 | RDKit |
| 2.438 | RDKit | |
| Molar Refractivity | 79.74370000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 276.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 276.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24N2O2.
