tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 149522
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)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/t7-,8-/m0/s1
• InChIKey: UXAWXZDXVOYLII-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-Butyl (1S,4S)-(-)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate; (1S,4S)-(-)-2-Boc-2,5-diazabicyclo[2.2.1]heptane; (1S,4S)-2-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANE; (1S,4S)-(-)-2,5-二氮杂双环[2.2.1]庚烷-2-羧酸叔丁酯; (1S,4S)-(-)-2-Boc-2,5-二氮杂双环[2.2.1]庚烷

Database IDs

• CAS Number: 113451-59-5
• MDL Number: MFCD01569250
• PubChem SID: 24870862; 162243687
• PubChem CID: 11521263

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(lit.)
• Optical Rotation: [α]22/D -44°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H18N2O2

DETAILS

Sigma Aldrich - 473049

Packaging
1, 5 g in glass bottle
250 mg in glass bottle