tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 140198
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5/h9H,6-8H2,1-5H3/t9-/m0/s1
• InChIKey: KPVRHJIGNMLCHG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
• Synonyms: N-(tert-Butoxycarbonyl)-L-proline N′-methoxy-N′-methylamide; N-(叔丁氧基羰基)-L-脯氨酸-N′-甲氧基-N′-甲酰胺

Database IDs

• CAS Number: 115186-37-3
• MDL Number: MFCD00209555
• PubChem SID: 24869340; 162234442
• PubChem CID: 688298

CALCULATED PROPERTIES

• Acid pKa: 16.19183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9775641
• LogD (pH = 7.4): 0.9775641
• Log P: 0.9775641
• Molar Refractivity: 66.0252 cm^3
• Polarizability: 25.98241 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)
• Optical Rotation: [α]22/D -38°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H22N2O4

DETAILS

Sigma Aldrich - 458856

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