Back to Search
Molecule
1,1-Dimethylethyl (2S)-2-Methyl-1-Piperazinecarboxylate
CAS: 169447-70-5 · C10H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 169447-70-5
- Molecular Formula
- C10H20N2O2
- Molecular Mass
- 200.28 g/mol
Identifiers
CAS Registry Number
169447-70-5
SMILES
C[C@H]1CNCCN1C(=O)OC(C)(C)C
InChI Key
DATRVIMZZZVHMP-QMMMGPOBSA-N
InChI
InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-Methyl-1-Piperazinecarboxylate Systematic Name
- (S)-tert-Butyl 2-methylpiperazine-1-carboxylate Synonym
- 1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (S)- Synonym
- 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate Synonym
- 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate Synonym
- (2S)-2-Methyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester Synonym
- (S)-1-Boc-2-methylpiperazine Synonym
- tert-Butyl (2S)-2-methylpiperazine-1-carboxylate Synonym
- 2-Methylpiperazine-1-carboxylic acid (S)-tert-butyl ester Synonym
- (S)-2-Methylpiperazine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl (S)-2-methylpiperazine-1-carboxylate Synonym
- (S)-1-N-tert-Butoxycarbonyl-2-methylpiperazine Synonym
- tert-Butyl(2S)-2-methylpiperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999998 g/mol | RDKit | |
| 200.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DATRVIMZZZVHMP-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 34-36 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| 41.57 Ų | RDKit | |
| 41.34 Ų | chempirical lib | |
| LogP | 1.2151999999999996 | RDKit |
| 1.2152 | RDKit | |
| Molar Refractivity | 55.27170000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 200.15247788 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
Convert
Quick conversion
MW = 200.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20N2O2.
Hexamethylene Bisacetamide
CAS 3073-59-4
1-Pyrrolidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester, (3S)-
CAS 147081-59-2
(S)-Tert-Butyl 3-Aminopiperidine-1-Carboxylate
CAS 625471-18-3
4-(Tert-Butoxycarbonylamino)Piperidine
CAS 73874-95-0
Tert-Butyl 4-Aminopiperidine-1-Carboxylate
CAS 87120-72-7
1,1-Dimethylethyl 3-(2-Aminoethyl)-1-Azetidinecarboxylate
CAS 898271-20-0
