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Phenylmethyl 3-Amino-1-Pyrrolidinecarboxylate
CAS: 185057-50-5 | C12H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
185057-50-5
Molecular Formula:
C12H16N2O2
Molecular Mass:
220.27 g/mol
Names and Synonyms:
Phenylmethyl 3-Amino-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester
Phenylmethyl 3-amino-1-pyrrolidinecarboxylate
3-Aminopyrrolidine-1-carboxylic acid benzyl ester
Benzyl 3-aminopyrrolidine-1-carboxylate
1-Cbz-3-amino pyrrolidine
Identifiers:
SMILES:
NC1CCN(C(=O)OCc2ccccc2)C1
InChI:
InChI=1S/C12H16N2O2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2
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 | 220.27 g/mol | CAS Common Chemistry |
| 220.272 g/mol | RDKit | |
| 220.121177752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FPXJNSKAXZNWMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-amino-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| LogP | 1.3561999999999996 | RDKit |
| Molar Refractivity | 60.79240000000003 | RDKit |
