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Molecule
2-(1,1-Dimethylethyl) (1R,3S,4S)-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate
CAS: 291775-59-2 · C12H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 291775-59-2
- Molecular Formula
- C12H19NO4
- Molecular Mass
- 241.29 g/mol
Identifiers
CAS Registry Number
291775-59-2
SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChI Key
IFAMSTPTNRJBRG-YIZRAAEISA-N
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/s1
Names and Synonyms
- 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-Azabicyclo[2.2.1]Heptane-2,3-Dicarboxylate Synonym
- 2-Azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 2-(1,1-dimethylethyl) ester, (1R,3S,4S)- Synonym
- 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate Synonym
- (1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.29 g/mol | CAS Common Chemistry |
| 241.28699999999995 g/mol | RDKit | |
| 241.287 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(C(=O)O)C2CCC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFAMSTPTNRJBRG-YIZRAAEISA-N | CAS Common Chemistry |
| Name | 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.859 | RDKit |
| Molar Refractivity | 60.625800000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 241.131408088 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 |
|---|
200 ppm
180
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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 = 241.29 g/mol. Edit any field — others recompute live.
