methyl (2S,4S)-4-(oxane-4-carbonyloxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45724
• Molecular Formular: C12H20ClNO5
• Molecular Mass: 293.7439
• Monoisotopic Mass: 293.10300043
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)C1CCOCC1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)C1CCOCC1.Cl
• InChI: InChI=1S/C12H19NO5.ClH/c1-16-12(15)10-6-9(7-13-10)18-11(14)8-2-4-17-5-3-8;/h8-10,13H,2-7H2,1H3;1H/t9-,10-;/m0./s1
• InChIKey: XTONLIBWHLBVMB-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(oxane-4-carbonyloxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(oxane-4-carbonyloxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(tetrahydro-2H-pyran-4-ylcarbony l)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559751
• PubChem SID: 162050487
• PubChem CID: 56829498

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1100891
• LogD (pH = 7.4): -0.2709374
• Log P: -0.23681377
• Molar Refractivity: 62.0535 cm^3
• Polarizability: 25.222927 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false