1-(piperidine-2-carbonyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 48935
• Molecular Formular: C10H19ClN2O2
• Molecular Mass: 234.72306
• Monoisotopic Mass: 234.11350554
• SMILES: N1(C(=O)C2NCCCC2)CC(CC1)O.Cl
• Canonical SMILES: OC1CCN(C1)C(=O)C1CCCCN1.Cl
• InChI: InChI=1S/C10H18N2O2.ClH/c13-8-4-6-12(7-8)10(14)9-3-1-2-5-11-9;/h8-9,11,13H,1-7H2;1H
• InChIKey: UJELZYKJJYVXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-2-carbonyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 1-(piperidine-2-carbonyl)pyrrolidin-3-ol hydrochloride
• Synonyms: (3-Hydroxy-1-pyrrolidinyl)(2-piperidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562177
• PubChem SID: 162053698
• PubChem CID: 56831901

CALCULATED PROPERTIES

• Acid pKa: 14.827431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.764082
• LogD (pH = 7.4): -2.2528758
• Log P: -0.75406337
• Molar Refractivity: 53.1398 cm^3
• Polarizability: 21.0622 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false