1-decyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 132265
• Molecular Formular: C15H29NO3
• Molecular Mass: 271.39566
• Monoisotopic Mass: 271.21474379
• SMILES: CCCCCCCCCCN1CC(CC1C(=O)O)O
• Canonical SMILES: CCCCCCCCCCN1CC(CC1C(=O)O)O
• InChI: InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-16-12-13(17)11-14(16)15(18)19/h13-14,17H,2-12H2,1H3,(H,18,19)
• InChIKey: XBCGWWQLHODWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-decyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-decyl-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: N-Decyl-L-hydroxyproline

Database IDs

• CAS Number: 76652-68-1
• MDL Number: MFCD00057230
• PubChem SID: 162226542
• PubChem CID: 3349710

CALCULATED PROPERTIES

• Acid pKa: 1.7426072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39903447
• LogD (pH = 7.4): 0.39838588
• Log P: 0.39905795
• Molar Refractivity: 76.1565 cm^3
• Polarizability: 30.286863 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter