tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 65338
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: C1C2N(CC(N1)C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2CC1CN2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
• InChIKey: UXAWXZDXVOYLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester; N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane; tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate; (1S,4S)-(-)-2-Boc-2,5-diazabicyclo[2.2.1]heptane; N-BOC-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE; (1S,4S)-2-Boc-2,5-二氮双环[2.2.1]庚烷

Database IDs

• CAS Number: 113451-59-5; 198989-07-0
• MDL Number: MFCD01569250; MFCD06411671
• Beilstein Number: 6460311
• PubChem SID: 162031077
• PubChem CID: 2760898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6297731
• LogD (pH = 7.4): -1.6536345
• Log P: 0.56235516
• Molar Refractivity: 52.6807 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C
• Optical Rotation: -44 (c=1 in chloroform)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%