tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

• ChemBase ID: 798926
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1C[C@H](CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNCC1
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
• InChIKey: DQQJBEAXSOOCPG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
• Synonyms: (S)-3-(Boc-amino)pyrrolidine; (S)-Pyrrolidin-3-yl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 122536-76-9

CALCULATED PROPERTIES

• Acid pKa: 14.87643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7823417
• LogD (pH = 7.4): -2.3590956
• Log P: 0.45043698
• Molar Refractivity: 50.0828 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%