formaldehyde tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 298151
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CO.C=O
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.C=O
• InChI: InChI=1S/C14H21NO3.CH2O/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;1-2/h4-8,12,16H,9-10H2,1-3H3,(H,15,17);1H2/t12-;/m0./s1
• InChIKey: BASWLUZSIDPTPE-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: formaldehyde tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: formaldehyde tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
• Synonyms: N-Boc-Ser(Bzl)-ol; N-Boc-O-benzyl-D-serinol; (R)-(+)-2-(Boc-amino)-3-benzyloxy-1-propanol; (R)-(+)-2-(Boc-氨基)-3-苄氧基-1-丙醇

Database IDs

• CAS Number: 127559-33-5
• MDL Number: MFCD00235944
• PubChem SID: 180683682
• PubChem CID: 73995354

CALCULATED PROPERTIES

• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.370082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2494378
• LogD (pH = 7.4): 2.2494378
• Log P: 2.2494378
• Molar Refractivity: 70.1219 cm^3
• Polarizability: 27.580263 Å^3

PROPERTIES

Physical Property

• Melting Point: 66-69°C
• Optical Rotation: +14 (c=1 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%