tert-butyl N-{[methoxy(methyl)carbamoyl]methyl}carbamate

• ChemBase ID: 78122
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: O(C(=O)NCC(=O)N(C)OC)C(C)(C)C
• Canonical SMILES: CON(C(=O)CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)10-6-7(12)11(4)14-5/h6H2,1-5H3,(H,10,13)
• InChIKey: XJVZHKXGDQXSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[methoxy(methyl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[methoxy(methyl)carbamoyl]methyl}carbamate
• Synonyms: N-(tert-Butoxycarbonyl)glycine N′-methoxy-N′-methylamide; tert-Butyl {2-[methoxy(methyl)amino]-2-oxoethyl}carbamate; N-(tert-Butoxycarbonyl)glycine N'-methoxy-N'-methylamide; 2-Amino-N-methoxy-N-methylacetamide, 2-BOC protected; tert-Butyl (2-(methoxy(methyl)amino)-2-oxoethyl)carbamate; N-(叔丁氧基羰基)甘氨酸-N′-甲氧基-N′-甲酰胺

Database IDs

• CAS Number: 121505-93-9
• MDL Number: MFCD00674101
• PubChem SID: 162042943; 24870247
• PubChem CID: 4428209

CALCULATED PROPERTIES

• Acid pKa: 13.656262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13613427
• LogD (pH = 7.4): 0.13613406
• Log P: 0.13613428
• Molar Refractivity: 53.8422 cm^3
• Polarizability: 21.21696 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.); 100-104°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)3COCONHCH2CON(OCH3)CH3

DETAILS

Sigma Aldrich - 465127

Packaging
1, 5 g in glass bottle
Application
α-Amino Weinreb amide.1,2,3,4,5,6,7,8