1-(pyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 245710
• Molecular Formular: C10H17ClN2O3
• Molecular Mass: 248.70658
• Monoisotopic Mass: 248.09277009
• SMILES: N1(C(=O)C2CNCC2)CC(C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C1CCN(C1)C(=O)C1CNCC1.Cl
• InChI: InChI=1S/C10H16N2O3.ClH/c13-9(7-1-3-11-5-7)12-4-2-8(6-12)10(14)15;/h7-8,11H,1-6H2,(H,14,15);1H
• InChIKey: RTPRFCRTPWRENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(pyrrolidine-3-carbonyl)pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144126
• PubChem SID: 164301620
• PubChem CID: 71757776

CALCULATED PROPERTIES

• Acid pKa: 4.1094756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4693453
• LogD (pH = 7.4): -3.4555056
• Log P: -3.4555957
• Molar Refractivity: 53.5628 cm^3
• Polarizability: 21.008139 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.003

Product Information

• Purity: 95%