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Molecule
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
Identifiers
CAS Registry Number
86953-79-9
SMILES
CC(C)(C)OC(=O)N1CCCC1
InChI Key
LPQZERIRKRYGGM-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 1-pyrrolidinecarboxylate Synonym
- N-tert-Butoxycarbonylpyrrolidine Synonym
- tert-Butyl 1-pyrrolidinecarboxylate Synonym
- 1-(tert-Butoxycarbonyl)pyrrolidine Synonym
- NT 0186 Synonym
- 1-Pyrrolidinecarboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 2.0173 | RDKit |
| Molar Refractivity | 47.041000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.125928784 g/mol | RDKit |
| Boiling Point | 90-100 °C @ 0.6 Torr | CAS Common Chemistry |
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
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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.
External Resources
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MW = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
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L-Proline, 1,1-dimethylethyl ester
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Ethyl 1-Methyl-2-Piperidinecarboxylate
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Ethyl 1-Methyl-3-Piperidinecarboxylate
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