tert-butyl N-[(3S)-morpholin-3-ylmethyl]carbamate

• ChemBase ID: 287677
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: O=C(OC(C)(C)C)NC[C@@H]1NCCOC1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1NCCOC1
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-6-8-7-14-5-4-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
• InChIKey: OTGAMPLHQAGRIU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-morpholin-3-ylmethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-morpholin-3-ylmethyl]carbamate
• Synonyms: (S)-tert-Butyl (morpholin-3-ylmethyl)carbamate

Database IDs

• CAS Number: 1257850-88-6
• MDL Number: MFCD17010138
• PubChem SID: 180673208
• PubChem CID: 44182328

CALCULATED PROPERTIES

• Acid pKa: 15.014676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.859943
• LogD (pH = 7.4): -0.16108109
• Log P: 0.34350172
• Molar Refractivity: 56.2609 cm^3
• Polarizability: 22.572815 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%