tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate

• ChemBase ID: 288295
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: O=C(OC(C)(C)C)N[C@H](C)CN
• Canonical SMILES: NC[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H18N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5,9H2,1-4H3,(H,10,11)/t6-/m1/s1
• InChIKey: JQXZBJAAOLPTKP-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate
• Synonyms: (R)-tert-Butyl (1-aminopropan-2-yl)carbamate

Database IDs

• CAS Number: 100927-10-4
• MDL Number: MFCD11109482
• PubChem SID: 180673826
• PubChem CID: 45072490

CALCULATED PROPERTIES

• Acid pKa: 15.13226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.460564
• LogD (pH = 7.4): -1.2870042
• Log P: 0.48622975
• Molar Refractivity: 47.1604 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%