tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate

• ChemBase ID: 65934
• Molecular Formular: C13H26N2O3
• Molecular Mass: 258.35714
• Monoisotopic Mass: 258.1943427
• SMILES: C1CN(CCC1NC(=O)OC(C)(C)C)CC(C)O
• Canonical SMILES: CC(CN1CCC(CC1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H26N2O3/c1-10(16)9-15-7-5-11(6-8-15)14-12(17)18-13(2,3)4/h10-11,16H,5-9H2,1-4H3,(H,14,17)
• InChIKey: RILCRPPNPSBVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate
• Synonyms: tert-Butyl 1-(2-hydroxypropyl)-piperidin-4-ylcarbamate

Database IDs

• CAS Number: 917344-75-3; 891494-65-8
• MDL Number: MFCD21648271
• PubChem SID: 162031673
• PubChem CID: 56973353

CALCULATED PROPERTIES

• Acid pKa: 14.964752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3070245
• LogD (pH = 7.4): -0.568067
• Log P: 0.6199177
• Molar Refractivity: 70.954 cm^3
• Polarizability: 28.005745 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%