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

• ChemBase ID: 45566
• Molecular Formular: C8H14ClNO4
• Molecular Mass: 223.65406
• Monoisotopic Mass: 223.06113561
• SMILES: N1[C@H](C(=O)OC)C[C@H](OC(=O)C)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)C.Cl
• InChI: InChI=1S/C8H13NO4.ClH/c1-5(10)13-6-3-7(9-4-6)8(11)12-2;/h6-7,9H,3-4H2,1-2H3;1H/t6-,7-;/m0./s1
• InChIKey: PLIJFXSGOWNLGD-LEUCUCNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559638
• PubChem SID: 162050329
• PubChem CID: 56829432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.531108
• LogD (pH = 7.4): -0.69194436
• Log P: -0.65781957
• Molar Refractivity: 43.3028 cm^3
• Polarizability: 17.891209 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false