tert-butyl N-[(3R)-2-oxooxetan-3-yl]carbamate

• ChemBase ID: 69438
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C1(=O)[C@H](NC(=O)OC(C)(C)C)CO1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1COC1=O
• InChI: InChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m1/s1
• InChIKey: HRJDEHQWXAPGBG-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R)-2-oxooxetan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R)-2-oxooxetan-3-yl]carbamate
• Synonyms: Boc-D-Serine-beta-Lactone

Database IDs

• CAS Number: 126330-77-6
• MDL Number: MFCD11519129
• PubChem SID: 162035164
• PubChem CID: 11137856

CALCULATED PROPERTIES

• Acid pKa: 13.022061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5309472
• LogD (pH = 7.4): 0.5309463
• Log P: 0.5309472
• Molar Refractivity: 43.4218 cm^3
• Polarizability: 17.529295 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%