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1,1-Dimethylethyl (2S)-2-Formyl-1-Pyrrolidinecarboxylate
CAS: 69610-41-9 | C10H17NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
69610-41-9
Molecular Formula:
C10H17NO3
Molecular Mass:
199.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2S)-2-Formyl-1-Pyrrolidinecarboxylate
tert-Butyl (2S)-2-formyl-1-pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (2S)-
1-Pyrrolidinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (S)-
1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate
N-tert-Butoxycarbonyl-(S)-prolinal
tert-Butoxycarbonyl-L-prolinal
N-(tert-Butoxycarbonyl)prolinal
N-(tert-Butoxycarbonyl)-L-prolinal
N-(tert-Butyloxycarbonyl)-(S)-prolinal
(S)-1-tert-Butoxycarbonylpyrrolidine-2-carboxaldehyde
Boc-prolinal
N-Boc-L-prolinal
tert-Butyl (2S)-2-formylpyrrolidine-1-carboxylate
(S)-2-Formylpyrrolidine-1-carboxylic acid tert-butyl ester
(S)-1-Boc-2-formylpyrrolidine
Boc-L-prolinal
tert-Butyl (S)-2-formylpyrrolidine-1-carboxylate
(S)-tert-Butyl 2-formylpyrrolidine-1-carboxylate
1-Pyrrolidinecarboxylic acid 2-formyl-, 1,1-dimethylethyl ester (2S)-
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC[C@H]1C=O
InChI:
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1
Key Properties
Boiling Point
165 °C @ Press: 0.6 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999997 g/mol | RDKit | |
| 199.120843404 g/mol | RDKit | |
| Boiling Point | 165 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1N(C(=O)OC(C)(C)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDBPZCVWPFMBDH-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.5848 | RDKit |
| Molar Refractivity | 52.02600000000003 | RDKit |
