tert-butyl N-[1-(propan-2-yl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 815599
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: N(C(=O)OC(C)(C)C)C1CN(CC1)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(C1)C(C)C
• InChI: InChI=1S/C12H24N2O2/c1-9(2)14-7-6-10(8-14)13-11(15)16-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,13,15)
• InChIKey: ZAKSXYZRRWKMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(propan-2-yl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-(1-isopropylpyrrolidin-3-yl)carbamate
• Synonyms: tert-butyl 1-isopropylpyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 937166-84-2

CALCULATED PROPERTIES

• Acid pKa: 15.015011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3524659
• LogD (pH = 7.4): 0.37703958
• Log P: 1.6068679
• Molar Refractivity: 64.5449 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%