(2S)-1-{[(1,1-dioxo-1λ6-benzothiophen-2-yl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 295045
• Molecular Formular: C15H15NO6S
• Molecular Mass: 337.3477
• Monoisotopic Mass: 337.06200821
• SMILES: c1ccc2c(c1)C=C(S2(=O)=O)COC(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)OCC1=Cc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C15H15NO6S/c17-14(18)12-5-3-7-16(12)15(19)22-9-11-8-10-4-1-2-6-13(10)23(11,20)21/h1-2,4,6,8,12H,3,5,7,9H2,(H,17,18)/t12-/m0/s1
• InChIKey: ZUHOUZVUBAMVLT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{[(1,1-dioxo-1λ^6-benzothiophen-2-yl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid
• Synonyms: N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)-L-proline; Bsmoc-Pro-OH; N-Bsmoc-L-proline; N-Bsmoc-L-脯氨酸

Database IDs

• EC Number: 000-000-0
• MDL Number: MFCD03792476
• PubChem SID: 180680576
• PubChem CID: 10854421

CALCULATED PROPERTIES

• Acid pKa: 2.8778937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4916737
• LogD (pH = 7.4): -2.4066255
• Log P: 1.080788
• Molar Refractivity: 81.5706 cm^3
• Polarizability: 31.962584 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%