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

• ChemBase ID: 139234
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1ccc(cc1)COC(=O)NC1(CCC1)C(=O)O
• Canonical SMILES: O=C(NC1(CCC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-11(16)13(7-4-8-13)14-12(17)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,17)(H,15,16)
• InChIKey: GDJSFBNRXFOUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid
• Synonyms: Z-cyclovaline; 1-(Z-amino)cyclobutanecarboxylic acid; Z-环缬氨酸; Cbz-1-氨基-1-环丁基甲酸

Database IDs

• CAS Number: 190004-53-6
• MDL Number: MFCD03426163
• PubChem SID: 162233482; 24890037
• PubChem CID: 1512648

CALCULATED PROPERTIES

• Acid pKa: 3.7207813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37468657
• LogD (pH = 7.4): -1.1435658
• Log P: 2.1534157
• Molar Refractivity: 63.5354 cm^3
• Polarizability: 24.946846 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C

Safety Information

• RTECS: GU1336000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C13H15NO4