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1,1-Dimethylethyl 1-Pyrrolidinecarboxylate
CAS: 86953-79-9 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86953-79-9
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
1,1-Dimethylethyl 1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester
1,1-Dimethylethyl 1-pyrrolidinecarboxylate
N-tert-Butoxycarbonylpyrrolidine
tert-Butyl 1-pyrrolidinecarboxylate
1-(tert-Butoxycarbonyl)pyrrolidine
NT 0186
1-Pyrrolidinecarboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCC1
InChI:
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
Key Properties
Boiling Point
90-100 °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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Boiling Point | 90-100 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPQZERIRKRYGGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 2.0173 | RDKit |
| Molar Refractivity | 47.041000000000025 | RDKit |
