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Molecule
1,1-Dimethylethyl (2R,5R)-5-(Hydroxymethyl)-2-Methyl-1-Piperazinecarboxylate
CAS: 1403898-64-5 · C11H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1403898-64-5
- Molecular Formula
- C11H22N2O3
- Molecular Mass
- 230.31 g/mol
Identifiers
CAS Registry Number
1403898-64-5
SMILES
C[C@@H]1CN[C@@H](CO)CN1C(=O)OC(C)(C)C
InChI Key
OCHKRKFPKUAHGF-RKDXNWHRSA-N
InChI
InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3/t8-,9-/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl (2R,5R)-5-(Hydroxymethyl)-2-Methyl-1-Piperazinecarboxylate Systematic Name
- 1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2R,5R)- Synonym
- 1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.30799999999996 g/mol | RDKit | |
| 230.308 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(NCC1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3/t8-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCHKRKFPKUAHGF-RKDXNWHRSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 0.5760999999999998 | RDKit |
| 0.5761 | RDKit | |
| Molar Refractivity | 61.278500000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 230.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22N2O3.
