(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

• ChemBase ID: 257265
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)CC2(C1)CC2
• Canonical SMILES: O=C(N1CC2(C[C@H]1C(=O)O)CC2)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
• InChIKey: VEIYKHIPSJIVRK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• IUPAC Traditional name: (6S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
• Synonyms: (6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

Database IDs

• MDL Number: MFCD11099673
• PubChem SID: 164313175
• PubChem CID: 39871141

CALCULATED PROPERTIES

• Acid pKa: 3.9727063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07040354
• LogD (pH = 7.4): -1.7092156
• Log P: 1.4652994
• Molar Refractivity: 60.1269 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%