methyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 796422
• Molecular Formular: C9H17ClN2O3
• Molecular Mass: 236.69588
• Monoisotopic Mass: 236.09277009
• SMILES: Cl.N1([C@@H](CCC1)C(=O)OC)C(=O)[C@H](C)N
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C9H16N2O3.ClH/c1-6(10)8(12)11-5-3-4-7(11)9(13)14-2;/h6-7H,3-5,10H2,1-2H3;1H/t6-,7-;/m0./s1
• InChIKey: CMYOTVRZLLXNSY-LEUCUCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: (S)-Methyl 1-((S)-2-aMinopropanoyl)pyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 71067-42-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3463495
• LogD (pH = 7.4): -1.7165401
• Log P: -0.69667065
• Molar Refractivity: 50.2529 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%