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

• ChemBase ID: 812238
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: N(C(=O)OC(C)(C)C)C(CO)C1CNCC1
• Canonical SMILES: OCC(C1CNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-9(7-14)8-4-5-12-6-8/h8-9,12,14H,4-7H2,1-3H3,(H,13,15)
• InChIKey: RUIASJBMHNWWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-hydroxy-1-(pyrrolidin-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-hydroxy-1-(pyrrolidin-3-yl)ethyl]carbamate
• Synonyms: (2-HYDROXY-1-PYRROLIDIN-3-YL-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 889956-91-6

CALCULATED PROPERTIES

• Acid pKa: 14.378992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3009374
• LogD (pH = 7.4): -3.0921102
• Log P: -0.06234942
• Molar Refractivity: 61.0289 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%