methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45803
• Molecular Formular: C11H20ClNO4
• Molecular Mass: 265.7338
• Monoisotopic Mass: 265.10808581
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)CC(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)CC(C)C.Cl
• InChI: InChI=1S/C11H19NO4.ClH/c1-7(2)4-10(13)16-8-5-9(12-6-8)11(14)15-3;/h7-9,12H,4-6H2,1-3H3;1H/t8-,9-;/m0./s1
• InChIKey: FIPKQPSCMCNPLN-OZZZDHQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559799
• PubChem SID: 162050566
• PubChem CID: 56829542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09897778
• LogD (pH = 7.4): 0.74017984
• Log P: 0.77430403
• Molar Refractivity: 57.0793 cm^3
• Polarizability: 23.368298 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false