tert-butyl N-[(2S)-pyrrolidin-2-ylmethyl]carbamate

• ChemBase ID: 61952
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(NC[C@H]1NCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCCN1
• 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)/t8-/m0/s1
• InChIKey: DPJPFGHHTJLWQQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-pyrrolidin-2-ylmethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-pyrrolidin-2-ylmethyl]carbamate
• Synonyms: (S)-tert-Butyl pyrrolidin-2-ylmethylcarbamate; (S)-2-Boc-Aminomethylpyrrolidine

Database IDs

• CAS Number: 141774-70-1
• MDL Number: MFCD06796572
• PubChem SID: 162027691
• PubChem CID: 22869529

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%