(2S)-1-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 273962
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: C(=O)(N1[C@H](C(=O)O)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H16N2O5/c17-13(18)10-2-1-5-16(10)14(19)15-9-3-4-11-12(8-9)21-7-6-20-11/h3-4,8,10H,1-2,5-7H2,(H,15,19)(H,17,18)/t10-/m0/s1
• InChIKey: GUGZZMZCHBCBDI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10011891
• PubChem SID: 164329872
• PubChem CID: 1474756

CALCULATED PROPERTIES

• Acid pKa: 3.1386368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4010847
• LogD (pH = 7.4): -2.5219953
• Log P: 0.9336324
• Molar Refractivity: 73.7194 cm^3
• Polarizability: 27.923399 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%