1-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 39478
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc2c(c1)C(CCC2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)10-6-8-11-7-4-5-9-12(11)16/h4-5,7,9H,6,8,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: YMXQUKSKLXESDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: Boc-1-amino-1,2,3,4-tetrahydro-naphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD04115523
• PubChem SID: 161002785
• PubChem CID: 19359217

CALCULATED PROPERTIES

• Acid pKa: 3.9109182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6908618
• LogD (pH = 7.4): 0.07811861
• Log P: 3.286035
• Molar Refractivity: 77.7106 cm^3
• Polarizability: 30.36905 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false