tert-butyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 159616
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: N1(CCC[C@H]1C(=O)OC(C)(C)C)C(=O)[C@H](C)N
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](N)C)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-8(13)10(15)14-7-5-6-9(14)11(16)17-12(2,3)4/h8-9H,5-7,13H2,1-4H3/t8-,9-/m0/s1
• InChIKey: GEMSXPOJLIUVKT-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
• Synonyms: L-Alanyl-L-proline 1,1-Dimethylethyl Ester; L-Alanyl-L-proline tert-Butyl Ester

Database IDs

• CAS Number: 29375-30-2
• PubChem SID: 162253751
• PubChem CID: 12939800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2923899
• LogD (pH = 7.4): -0.6625805
• Log P: 0.35728896
• Molar Refractivity: 64.0585 cm^3
• Polarizability: 25.62741 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Metrhanol
• Apperance: Light Green Solid

REFERENCES

• Iwasaki, G., et al.: Chem. Pharm. Bull., 37, 280 (1989)