tert-butyl N-{[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]methyl}carbamate

• ChemBase ID: 280058
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: [C@@H]1([C@@H]([C@H]2C[C@@H]1CC2)N)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1[C@H]2CC[C@@H]([C@H]1N)C2
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-10-8-4-5-9(6-8)11(10)14/h8-11H,4-7,14H2,1-3H3,(H,15,16)/t8-,9+,10-,11-/m1/s1
• InChIKey: SUBACCMTYURKHO-LMLFDSFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]methyl}carbamate
• Synonyms: tert-butyl [(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]hept-2-yl]methylcarbamate

Database IDs

• MDL Number: MFCD11099667
• PubChem SID: 180665589
• PubChem CID: 39871097

CALCULATED PROPERTIES

• Acid pKa: 15.755742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.748765
• LogD (pH = 7.4): -1.2582403
• Log P: 1.2725755
• Molar Refractivity: 66.382 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%