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

• ChemBase ID: 48906
• Molecular Formular: C9H17ClN2O2
• Molecular Mass: 220.69648
• Monoisotopic Mass: 220.09785547
• SMILES: N1(C(=O)C2NCCC2)CC(CC1)O.Cl
• Canonical SMILES: OC1CCN(C1)C(=O)C1CCCN1.Cl
• InChI: InChI=1S/C9H16N2O2.ClH/c12-7-3-5-11(6-7)9(13)8-2-1-4-10-8;/h7-8,10,12H,1-6H2;1H
• InChIKey: RFZCXKLPUWQOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562152
• PubChem SID: 162053669
• PubChem CID: 56831884

CALCULATED PROPERTIES

• Acid pKa: 14.827435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.405599
• LogD (pH = 7.4): -3.5568657
• Log P: -1.198632
• Molar Refractivity: 48.5388 cm^3
• Polarizability: 19.228226 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