5-({[(tert-butoxy)carbonyl]amino}methyl)oxolane-2-carboxylic acid

• ChemBase ID: 236437
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: C(=O)(NCC1OC(C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(O1)C(=O)O
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7-4-5-8(16-7)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: LCUKHUMNWGIQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(tert-butoxy)carbonyl]amino}methyl)oxolane-2-carboxylic acid
• IUPAC Traditional name: 5-{[(tert-butoxycarbonyl)amino]methyl}oxolane-2-carboxylic acid
• Synonyms: 5-({[(tert-butoxy)carbonyl]amino}methyl)oxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22578435
• PubChem SID: 164292347
• PubChem CID: 71755710

CALCULATED PROPERTIES

• Acid pKa: 3.3123853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.195928
• LogD (pH = 7.4): -2.448281
• Log P: 0.97516716
• Molar Refractivity: 58.8764 cm^3
• Polarizability: 23.503712 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%