1'-[(tert-butoxy)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid

• ChemBase ID: 65290
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1C(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2(c3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25NO4/c1-18(2,3)24-17(23)20-10-8-19(9-11-20)12-14(16(21)22)13-6-4-5-7-15(13)19/h4-7,14H,8-12H2,1-3H3,(H,21,22)
• InChIKey: CLQYVKLGGAFNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(tert-butoxy)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid
• IUPAC Traditional name: 1'-(tert-butoxycarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-carboxylic acid
• Synonyms: 4'-N-Boc-Spiro-indane-piperidine-3-carboxylic acid; 1'-(tert-Butoxycarbonyl)-2,3-dihydrospiro-[indene-1,4'-piperidine]-3-carboxylic acid

Database IDs

• CAS Number: 185526-32-3
• MDL Number: MFCD08461259
• PubChem SID: 162031029
• PubChem CID: 18467062

CALCULATED PROPERTIES

• Acid pKa: 4.0876307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5084387
• LogD (pH = 7.4): -0.17268224
• Log P: 2.933991
• Molar Refractivity: 90.4281 cm^3
• Polarizability: 35.231335 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%