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3-Oxopyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
CAS: 101385-93-7 | C9H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101385-93-7
Molecular Formula:
C9H15NO3
Molecular Mass:
185.22 g/mol
Names and Synonyms:
3-Oxopyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
1-Pyrrolidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester
N-tert-Butoxylcarbonyl-3-pyrrolidone
1-tert-Butoxycarbonyl-3-pyrrolidinone
tert-Butyl 3-oxo-1-pyrrolidinecarboxylate
1,1-Dimethylethyl 3-oxopyrrolidine-1-carboxylate
1-Boc-3-pyrrolidinone
3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester
N-(tert-Butoxycarbonyl)-3-pyrrolidinone
N-Boc-3-pyrrolidinone
1-(tert-Butyloxycarbonyl)pyrrolidin-3-one
1-(tert-Butoxycarbonyl)-3-oxopyrrolidine
1-Boc-3-oxotetrahydropyrrole
1-Boc-3-oxopyrrolidine
tert-Butyl 3-oxopyrrolidine-1-carboxylate
tert-Butyl 3-Oxopyrrolidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC(=O)C1
InChI:
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/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
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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 | 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)N1CC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSOMVCDXPUXKIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Oxopyrrolidine-1-carboxylic acid tert-butyl 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 | 1.1963000000000001 | RDKit |
| Molar Refractivity | 47.43100000000003 | RDKit |
