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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
Names and Synonyms:
1-(1,1-Dimethylethyl) (2S,4S)-4-(Methoxymethyl)-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate
(2S,4S)-1-(tert-Butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
N-tert-Butoxycarbonyl-(4S)-4-Methoxymethyl-L-proline
Identifiers:
SMILES:
COC[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.30 g/mol | CAS Common Chemistry |
| 259.302 g/mol | RDKit | |
| 259.14197277200003 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 |
| LogP | 1.3429999999999995 | RDKit |
| Molar Refractivity | 64.34680000000003 | RDKit |
