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Molecule
Phenylmethyl (3R)-3-Amino-1-Pyrrolidinecarboxylate
CAS: 122536-73-6 · C12H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122536-73-6
- Molecular Formula
- C12H16N2O2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
122536-73-6
SMILES
N[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChI Key
FPXJNSKAXZNWMQ-LLVKDONJSA-N
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/t11-/m1/s1
Names and Synonyms
- Phenylmethyl (3R)-3-Amino-1-Pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester, (3R)- Synonym
- 1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester, (R)- Synonym
- Phenylmethyl (3R)-3-amino-1-pyrrolidinecarboxylate Synonym
- (R)-Benzyl 3-aminopyrrolidine-1-carboxylate Synonym
- (3R)-1-N-Cbz-3-Aminopyrrolidine Synonym
- (R)-3-Amino-1-N-Cbz-pyrrolidine Synonym
- Benzyl (3R)-3-aminopyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.272 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/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPXJNSKAXZNWMQ-LLVKDONJSA-N | CAS Common Chemistry |
| Name | Phenylmethyl (3R)-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 |
| 55.33 Ų | chempirical lib | |
| LogP | 1.3561999999999996 | RDKit |
| 1.3562 | RDKit | |
| Molar Refractivity | 60.79240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 220.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O2.
