methyl (2S)-1-(piperidin-4-yl)pyrrolidine-2-carboxylate dihydrochloride

• ChemBase ID: 265383
• Molecular Formular: C11H22Cl2N2O2
• Molecular Mass: 285.21058
• Monoisotopic Mass: 284.10583331
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCNCC1.Cl.Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H20N2O2.2ClH/c1-15-11(14)10-3-2-8-13(10)9-4-6-12-7-5-9;;/h9-10,12H,2-8H2,1H3;2*1H/t10-;;/m0../s1
• InChIKey: QMRSABMXMIYJAG-XRIOVQLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(piperidin-4-yl)pyrrolidine-2-carboxylate dihydrochloride
• IUPAC Traditional name: methyl (2S)-1-(piperidin-4-yl)pyrrolidine-2-carboxylate dihydrochloride
• Synonyms: methyl (2S)-1-(piperidin-4-yl)pyrrolidine-2-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD14705739
• PubChem SID: 164321293
• PubChem CID: 45916703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.15832
• LogD (pH = 7.4): -2.6645908
• Log P: 0.075558774
• Molar Refractivity: 58.2845 cm^3
• Polarizability: 23.3534 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%