tert-butyl N-[1-(hydroxymethyl)cyclopropyl]carbamate

• ChemBase ID: 69200
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(NC1(CC1)CO)OC(C)(C)C
• Canonical SMILES: OCC1(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(6-11)4-5-9/h11H,4-6H2,1-3H3,(H,10,12)
• InChIKey: HFMAZNJKNNRONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(hydroxymethyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(hydroxymethyl)cyclopropyl]carbamate
• Synonyms: tert-Butyl (1-(hydroxymethyl)cyclopropyl)carbamate; TERT-BUTYL 1-(HYDROXYMETHYL)CYCLOPROPYLCARBAMATE

Database IDs

• CAS Number: 107017-73-2; 107017-72-1
• MDL Number: MFCD09749954
• PubChem SID: 162034929
• PubChem CID: 11286907

CALCULATED PROPERTIES

• Acid pKa: 14.083954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.56586975
• LogD (pH = 7.4): 0.5658697
• Log P: 0.56586975
• Molar Refractivity: 48.1849 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%