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

• ChemBase ID: 52616
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C(=O)(NC1(CNCC1)CO)OC(C)(C)C
• Canonical SMILES: OCC1(CNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-10(7-13)4-5-11-6-10/h11,13H,4-7H2,1-3H3,(H,12,14)
• InChIKey: AXNAHFQBVPFTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(hydroxymethyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-Butyl 3-(hydroxymethyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 475469-15-9
• MDL Number: MFCD04115529
• PubChem SID: 162057379
• PubChem CID: 11096021

CALCULATED PROPERTIES

• Acid pKa: 13.966993
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5348153
• LogD (pH = 7.4): -2.8312542
• Log P: -0.31589633
• Molar Refractivity: 56.2647 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%