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Molecule
N-(Tert-Butoxycarbonyl)-2,5-Dihydro-1H-Pyrrole
CAS: 73286-70-1 · C9H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73286-70-1
- Molecular Formula
- C9H15NO2
- Molecular Mass
- 169.22 g/mol
Identifiers
CAS Registry Number
73286-70-1
SMILES
CC(C)(C)OC(=O)N1CC=CC1
InChI Key
YEBDZDMYLQHGGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
Names and Synonyms
- N-(Tert-Butoxycarbonyl)-2,5-Dihydro-1H-Pyrrole Synonym
- 1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-, 1,1-dimethylethyl ester Synonym
- 1-tert-Butoxycarbonylpyrroline Synonym
- 2,5-Dihydro-1H-pyrrole-1-carboxylic acid 1,1-dimethylethyl ester Synonym
- 1-(tert-Butoxycarbonyl)-3-pyrroline Synonym
- 1-tert-Butyloxycarbonyl-3-pyrroline Synonym
- 2,5-Dihydro-1H-pyrrole-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 3-pyrroline-1-carboxylate Synonym
- 2,5-Dihydropyrrole-1-carboxylic acid tert-butyl ester Synonym
- 1-t-Butoxycarbonyl-3-pyrroline Synonym
- N-Boc-2,5-dihydropyrrole Synonym
- N-Boc-3-pyrroline Synonym
- N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole Synonym
- tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate Synonym
- tert-Butyl 2,5-pyrroline-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEBDZDMYLQHGGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole | 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 | 1.7933 | RDKit |
| 1.92 | chempirical lib | |
| Molar Refractivity | 46.94700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 169.11027872 g/mol | RDKit |
| Boiling Point | 65-75 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 169.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO2.
