1-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid

• ChemBase ID: 38462
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1CCC1(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-10(7(12)13)5-4-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: ROVVUKFHORPDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid
• Synonyms: N-Boc-1-Aminocyclobutanecarboxylic acid; 1-(Boc-amino)cyclobutanecarboxylic acid; Boc-cyclovaline; N-Boc-1-aminocyclobutane carboxylic acid; Boc-1-aminocyclobutane-1-carboxylic acid; 1-[(tert-Butoxycarbonyl)amino]cyclobutane-1-carboxylic acid; 1-tert-Butoxycarbonylamino-cyclobutanecarboxylic acid; 1-(Boc-氨基)环丁甲酸; Boc-1-氨基环丁烷羧酸; N-Boc-1-氨基环丁烷羧酸

Database IDs

• CAS Number: 120728-10-1
• MDL Number: MFCD02682623
• Beilstein Number: 7994003
• PubChem SID: 161001769; 24882347
• PubChem CID: 1512646

CALCULATED PROPERTIES

• Acid pKa: 3.930923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.093002
• LogD (pH = 7.4): -1.7144389
• Log P: 1.4829022
• Molar Refractivity: 52.7284 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133 °C(lit.)

Safety Information

• Storage Condition: Store at 2-8°C
• Storage Warning: Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)3CO2CNHC4H6CO2H

DETAILS

Sigma Aldrich - 630802

Packaging
1, 5 g in glass bottle