tert-butyl N-(1-carbamoylcyclopropyl)carbamate

• ChemBase ID: 285137
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(NC(=O)OC(C)(C)C)(C(=O)N)CC1
• Canonical SMILES: O=C(NC1(CC1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-8(2,3)14-7(13)11-9(4-5-9)6(10)12/h4-5H2,1-3H3,(H2,10,12)(H,11,13)
• InChIKey: BYZODTZQTOHBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-carbamoylcyclopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-carbamoylcyclopropyl)carbamate
• Synonyms: tert-butyl N-(1-carbamoylcyclopropyl)carbamate

Database IDs

• MDL Number: MFCD18969417
• PubChem SID: 180670668
• PubChem CID: 20825554

CALCULATED PROPERTIES

• Acid pKa: 13.463868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2313909
• LogD (pH = 7.4): 0.23139057
• Log P: 0.23139091
• Molar Refractivity: 49.9496 cm^3
• Polarizability: 19.763334 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%