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Molecule
1-(1,1-Dimethylethyl) 3-Methyl (3R)-1,3-Piperazinedicarboxylate
CAS: 438631-77-7 · C11H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 438631-77-7
- Molecular Formula
- C11H20N2O4
- Molecular Mass
- 244.29 g/mol
Identifiers
CAS Registry Number
438631-77-7
SMILES
COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChI Key
QUKAHFCVKNRRBU-MRVPVSSYSA-N
InChI
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Methyl (3R)-1,3-Piperazinedicarboxylate Synonym
- 1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl ester, (3R)- Synonym
- 1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate Synonym
- 1-tert-Butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate Synonym
- (R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate Synonym
- 1-O-tert-Butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.29 g/mol | CAS Common Chemistry |
| 244.29099999999997 g/mol | RDKit | |
| 244.291 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNC(C(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUKAHFCVKNRRBU-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 67.64 Ų | chempirical lib | |
| LogP | 0.36829999999999924 | RDKit |
| 0.3683 | RDKit | |
| Molar Refractivity | 61.61370000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 244.14230712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 244.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O4.
