tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate

• ChemBase ID: 67892
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1C(CCC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCN1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-8-5-4-6-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: DPJPFGHHTJLWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate
• Synonyms: 2-N-Boc-Aminomethylpyrrolidine; tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate

Database IDs

• CAS Number: 149649-58-1
• MDL Number: MFCD06658352
• PubChem SID: 162033627
• PubChem CID: 21834643

CALCULATED PROPERTIES

• Acid pKa: 15.290571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2676668
• LogD (pH = 7.4): -1.9303843
• Log P: 0.96779966
• Molar Refractivity: 54.7274 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%