tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate

• ChemBase ID: 162467
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(=O)(N[C@H](C#C)C)OC(C)(C)C
• Canonical SMILES: C[C@H](NC(=O)OC(C)(C)C)C#C
• InChI: InChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11)/t7-/m0/s1
• InChIKey: AMWSEGBTTPQUKW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate
• Synonyms: N-[(1S)-1-methyl-2-propyn-1-yl]carbamic Acid 1,1-Dimethylethyl Ester; (S)-(1-Methyl-2-propynyl)carbamic Acid 1,1-Dimethylethyl Ester; [(1S)-1-methyl-2-propynyl]carbamic Acid 1,1-Dimethylethyl Ester; (S)-N-Boc-3-amino-1-butyne

Database IDs

• CAS Number: 118080-79-8
• PubChem SID: 162256602
• PubChem CID: 10986677

CALCULATED PROPERTIES

• Acid pKa: 13.8691225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5112966
• LogD (pH = 7.4): 1.5112965
• Log P: 1.5112966
• Molar Refractivity: 46.7908 cm^3
• Polarizability: 18.118757 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B601610

The S-enantiomer of N-Boc-3-amino-1-butyne (B601600).

REFERENCES

• Fujita, M. et al.: Chem. Pharmac. Bull., 46, 631 (1998)