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Molecule
3-Oxopyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
CAS: 101385-93-7 · C9H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101385-93-7
- Molecular Formula
- C9H15NO3
- Molecular Mass
- 185.22 g/mol
Identifiers
CAS Registry Number
101385-93-7
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C1
InChI Key
JSOMVCDXPUXKIC-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3
Names and Synonyms
- 3-Oxopyrrolidine-1-Carboxylic Acid Tert-Butyl Ester Systematic Name
- 1-Pyrrolidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester Synonym
- N-tert-Butoxylcarbonyl-3-pyrrolidone Synonym
- 1-tert-Butoxycarbonyl-3-pyrrolidinone Synonym
- tert-Butyl 3-oxo-1-pyrrolidinecarboxylate Synonym
- 1,1-Dimethylethyl 3-oxopyrrolidine-1-carboxylate Synonym
- 1-Boc-3-pyrrolidinone Synonym
- 3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester Synonym
- N-(tert-Butoxycarbonyl)-3-pyrrolidinone Synonym
- N-Boc-3-pyrrolidinone Synonym
- 1-(tert-Butyloxycarbonyl)pyrrolidin-3-one Synonym
- 1-(tert-Butoxycarbonyl)-3-oxopyrrolidine Synonym
- 1-Boc-3-oxotetrahydropyrrole Synonym
- 1-Boc-3-oxopyrrolidine Synonym
- tert-Butyl 3-oxopyrrolidine-1-carboxylate Synonym
- tert-Butyl 3-Oxopyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.22 g/mol | CAS Common Chemistry |
| 185.22299999999996 g/mol | RDKit | |
| 185.223 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.1963000000000001 | RDKit |
| 1.1963 | RDKit | |
| Molar Refractivity | 47.43100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 185.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 185.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO3.
