6-[(tert-butoxy)carbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid

• ChemBase ID: 51484
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C12(C(C1)C(=O)O)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)
• InChIKey: ZVMOSXHYOPBSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tert-butoxy)carbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid
• IUPAC Traditional name: 6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid
• Synonyms: 6-Aza-6-(tert-butoxycarbonyl)spiro[2.5]octane-1-carboxylic acid; 6-Azaspiro[2.5]octane-1-carboxylic acid, N-BOC protected 95+%; 6-[(tert-butoxy)carbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid; 6-(tert-Butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid

Database IDs

• CAS Number: 871727-05-8; 167484-18-6
• MDL Number: MFCD11007805
• PubChem SID: 162056247
• PubChem CID: 43810799

CALCULATED PROPERTIES

• Acid pKa: 3.879121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33906016
• LogD (pH = 7.4): -1.9374874
• Log P: 1.2867656
• Molar Refractivity: 65.2919 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C; 128 - 129 °C; 128-129°C
• Hydrophobicity(logP): 1.665

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%