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

• ChemBase ID: 45843
• Molecular Formular: C11H18ClNO4
• Molecular Mass: 263.71792
• Monoisotopic Mass: 263.09243574
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)C1CCC1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)C1CCC1.Cl
• InChI: InChI=1S/C11H17NO4.ClH/c1-15-11(14)9-5-8(6-12-9)16-10(13)7-3-2-4-7;/h7-9,12H,2-6H2,1H3;1H/t8-,9-;/m0./s1
• InChIKey: GLWUBFDXBPQJQW-OZZZDHQUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559825
• PubChem SID: 162050606
• PubChem CID: 56829576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30672994
• LogD (pH = 7.4): 0.5324217
• Log P: 0.5665453
• Molar Refractivity: 55.303 cm^3
• Polarizability: 22.655947 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