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1,1-Dimethylethyl (3S)-3-(Hydroxymethyl)-1-Piperazinecarboxylate
CAS: 314741-40-7 | C10H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 314741-40-7
- Molecular Formula
- C10H20N2O3
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
314741-40-7
SMILES
CC(C)(C)OC(=O)N1CCN[C@H](CO)C1
InChI Key
NSILYQWHARROMG-QMMMGPOBSA-N
InChI
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (3S)-3-(Hydroxymethyl)-1-Piperazinecarboxylate Systematic Name
- 1-Piperazinecarboxylic acid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester, (3S)- Synonym
- 1,1-Dimethylethyl (3S)-3-(hydroxymethyl)-1-piperazinecarboxylate Synonym
- tert-Butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate Synonym
- (S)-3-Hydroxymethylpiperazine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate Synonym
- tert-Butyl (S)-3-(hydroxymethyl)piperazine-1-carboxylate Synonym
- (S)-1-Boc-3-hydroxymethylpiperazine Synonym
- (S)-tert-Butyl 3-(hydroxymethyl)piperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.28099999999998 g/mol | RDKit | |
| 216.281 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNC(CO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSILYQWHARROMG-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3S)-3-(hydroxymethyl)-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.8 Ų | RDKit |
| 61.57 Ų | chempirical lib | |
| LogP | 0.18759999999999988 | RDKit |
| 0.1876 | RDKit | |
| Molar Refractivity | 56.68350000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 216.1473925 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
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
External Resources
Related
Related molecules
Other compounds with formula C10H20N2O3.
