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1-Pyrrolidinecarboxylic Acid, 2-Oxo-, 1,1-Dimethylethyl Ester
CAS: 85909-08-6 | C9H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85909-08-6
Molecular Formula:
C9H15NO3
Molecular Mass:
185.22 g/mol
Names and Synonyms:
1-Pyrrolidinecarboxylic Acid, 2-Oxo-, 1,1-Dimethylethyl Ester
1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester
N-(tert-Butoxycarbonyl)pyrrolidin-2-one
N-tert-Butoxycarbonyl-2-oxopyrrolidine
NSC 662770
N-(tert-Butyloxycarbonyl)pyrrolidin-2-one
2-Oxopyrrolidine-1-carboxylic acid tert-butyl ester
1,1-Dimethylethyl 2-oxo-1-pyrrolidinecarboxylate
tert-Butyl 2-Oxopyrrolidine-1-carboxylate
1-(tert-Butoxycarbonyl)pyrrolidin-2-one
N-Boc-2-pyrrolidinone
1-(tert-Butoxycarbonyl)-2-oxopyrrolidine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCC1=O
InChI:
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3
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 | 185.22 g/mol | CAS Common Chemistry |
| 185.22299999999996 g/mol | RDKit | |
| 185.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJJYYMXBCYYXPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.5439 | RDKit |
| Molar Refractivity | 47.18100000000003 | RDKit |
