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Molecule
1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Cyano-1,2-Pyrrolidinedicarboxylate
CAS: 487048-28-2 · C12H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 487048-28-2
- Molecular Formula
- C12H18N2O4
- Molecular Mass
- 254.29 g/mol
Identifiers
CAS Registry Number
487048-28-2
SMILES
COC(=O)[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChI Key
GHLKJIQVORAVHE-BDAKNGLRSA-N
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Cyano-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)- Synonym
- 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate Synonym
- 1-tert-Butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate Synonym
- N-(tert-Butoxycarbonyl)-(4S)-4-cyano-L-proline methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.28599999999997 g/mol | RDKit | |
| 254.286 g/mol | RDKit | |
| Canonical SMILES | N#CC1CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHLKJIQVORAVHE-BDAKNGLRSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.63000000000001 Ų | RDKit |
| 79.63 Ų | RDKit | |
| LogP | 1.3085799999999996 | RDKit |
| 1.3086 | RDKit | |
| Molar Refractivity | 62.46400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 254.126657056 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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| 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 = 254.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O4.
