tert-butyl N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]carbamate

• ChemBase ID: 65716
• Molecular Formular: C12H17FN2O2
• Molecular Mass: 240.2739832
• Monoisotopic Mass: 240.12740601
• SMILES: c1cc(cnc1[C@@H](NC(=O)OC(C)(C)C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccc(cn1)F)C
• InChI: InChI=1S/C12H17FN2O2/c1-8(10-6-5-9(13)7-14-10)15-11(16)17-12(2,3)4/h5-8H,1-4H3,(H,15,16)/t8-/m0/s1
• InChIKey: NYGTZRSBDZWBCF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]carbamate
• Synonyms: (S)-tert-Butyl 1-(5-fluoropyridin-2-yl)ethylcarbamate

Database IDs

• CAS Number: 905587-16-8
• MDL Number: MFCD20485299
• PubChem SID: 162031455
• PubChem CID: 71299175

CALCULATED PROPERTIES

• Acid pKa: 12.895295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1663227
• LogD (pH = 7.4): 2.1663754
• Log P: 2.1663773
• Molar Refractivity: 61.4356 cm^3
• Polarizability: 23.928986 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%