methyl (2S,4S)-4-(propanoyloxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45764
• Molecular Formular: C9H16ClNO4
• Molecular Mass: 237.68064
• Monoisotopic Mass: 237.07678568
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)CC
• Canonical SMILES: CCC(=O)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C9H15NO4.ClH/c1-3-8(11)14-6-4-7(10-5-6)9(12)13-2;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-;/m0./s1
• InChIKey: WUBOLELHORDRIB-LEUCUCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(propanoyloxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(propanoyloxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(propionyloxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559775
• PubChem SID: 162050527
• PubChem CID: 56829514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83056563
• LogD (pH = 7.4): 0.008592056
• Log P: 0.04271629
• Molar Refractivity: 47.9297 cm^3
• Polarizability: 19.713743 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false