tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate

• ChemBase ID: 280900
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: C12=C(CC(NC(=O)OC(C)(C)C)C1)CC(C2)N
• Canonical SMILES: NC1CC2=C(C1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-8-4-10(14)5-9(8)7-11/h10-11H,4-7,14H2,1-3H3,(H,15,16)
• InChIKey: XRPLSBVORDQYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
• Synonyms: tert-butyl 5-amino-1,2,3,4,5,6-hexahydropentalen-2-ylcarbamate

Database IDs

• MDL Number: MFCD09971761
• PubChem SID: 180666431
• PubChem CID: 25324803

CALCULATED PROPERTIES

• Acid pKa: 15.059659
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1933372
• LogD (pH = 7.4): -1.8618221
• Log P: 0.83338374
• Molar Refractivity: 67.0114 cm^3
• Polarizability: 26.402456 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%