tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate

• ChemBase ID: 146903
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C10H20N2O4/c1-7(8(13)12(5)15-6)11-9(14)16-10(2,3)4/h7H,1-6H3,(H,11,14)/t7-/m0/s1
• InChIKey: PWQIGBOSLQHOBT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]ethyl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-L-alanine N′-methoxy-N′-methylamide; N-(叔丁氧基羰基)-L-丙氨酸-N′-甲氧基-N′-甲酰胺

Database IDs

• CAS Number: 87694-49-3
• MDL Number: MFCD00151859
• PubChem SID: 162241095; 24869464
• PubChem CID: 11806530

CALCULATED PROPERTIES

• Acid pKa: 13.634046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70489854
• LogD (pH = 7.4): 0.7048983
• Log P: 0.70489854
• Molar Refractivity: 58.3361 cm^3
• Polarizability: 23.040113 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153 °C(lit.)
• Optical Rotation: [α]24/D -26°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3CH[NHCO2C(CH3)3]CON(OCH3)CH3

DETAILS

Sigma Aldrich - 458457

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