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N-(Tert-Butoxycarbonyl)-2,5-Dihydro-1H-Pyrrole
CAS: 73286-70-1 | C9H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73286-70-1
Molecular Formula:
C9H15NO2
Molecular Mass:
169.22 g/mol
Names and Synonyms:
N-(Tert-Butoxycarbonyl)-2,5-Dihydro-1H-Pyrrole
1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-, 1,1-dimethylethyl ester
1-tert-Butoxycarbonylpyrroline
2,5-Dihydro-1H-pyrrole-1-carboxylic acid 1,1-dimethylethyl ester
1-(tert-Butoxycarbonyl)-3-pyrroline
1-tert-Butyloxycarbonyl-3-pyrroline
2,5-Dihydro-1H-pyrrole-1-carboxylic acid tert-butyl ester
tert-Butyl 3-pyrroline-1-carboxylate
2,5-Dihydropyrrole-1-carboxylic acid tert-butyl ester
1-t-Butoxycarbonyl-3-pyrroline
N-Boc-2,5-dihydropyrrole
N-Boc-3-pyrroline
N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole
tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
tert-Butyl 2,5-pyrroline-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC=CC1
InChI:
InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
Key Properties
Boiling Point
65-75 °C @ Press: 1.5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 169.22 g/mol | CAS Common Chemistry |
| 169.224 g/mol | RDKit | |
| 169.11027872 g/mol | RDKit | |
| Boiling Point | 65-75 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.7933 | RDKit |
| Molar Refractivity | 46.94700000000003 | RDKit |
