Back to Search
Molecule
1-(1,1-Dimethylethyl) (2S,4S)-4-(Methoxymethyl)-1,2-Pyrrolidinedicarboxylate
CAS: 1378388-16-9 · C12H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1378388-16-9
- Molecular Formula
- C12H21NO5
- Molecular Mass
- 259.30 g/mol
Identifiers
CAS Registry Number
1378388-16-9
SMILES
COC[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChI Key
OHPUCEUCBHBIAW-IUCAKERBSA-N
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S,4S)-4-(Methoxymethyl)-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)- Synonym
- 1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate Synonym
- (2S,4S)-1-(tert-Butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid Synonym
- N-tert-Butoxycarbonyl-(4S)-4-Methoxymethyl-L-proline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.30 g/mol | CAS Common Chemistry |
| 259.302 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(COC)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OHPUCEUCBHBIAW-IUCAKERBSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 1.3429999999999995 | RDKit |
| 1.343 | RDKit | |
| Molar Refractivity | 64.34680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 259.14197277200003 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 = 259.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO5.
