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Benzyl 3-Pyrroline-1-Carboxylate
CAS: 31970-04-4 | C12H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31970-04-4
Molecular Formula:
C12H13NO2
Molecular Mass:
203.24 g/mol
Names and Synonyms:
Benzyl 3-Pyrroline-1-Carboxylate
1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-, phenylmethyl ester
1-Cbz-3-pyrroline
Benzyl 2,5-dihydro-1H-pyrrole-1-carboxylate
3-Pyrroline-1-carboxylic acid, benzyl ester
N-(Benzyloxycarbonyl)-3-pyrroline
1-Benzyloxycarbonyl-3-pyrroline
2,5-Dihydropyrrole-1-carboxylic acid benzyl ester
Benzyl 3-pyrroline-1-carboxylate
2,5-Dihydro-1H-pyrrole-1-carboxylic acid benzyl ester
2,5-Dihydro-1H-pyrrole-1-carboxylic acid phenylmethyl ester
2H,5H-Pyrrole-1-carboxylic acid benzyl ester
N-Cbz-2,5-dihydropyrrole
Identifiers:
SMILES:
O=C(OCc1ccccc1)N1CC=CC1
InChI:
InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2
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 | 203.24 g/mol | CAS Common Chemistry |
| 203.24099999999996 g/mol | RDKit | |
| 203.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKKIFJNZPNVGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl 3-pyrroline-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 2.1950000000000003 | RDKit |
| Molar Refractivity | 57.34000000000003 | RDKit |
