tert-butyl N-[3-(carbamoylamino)-3-oxopropyl]carbamate

• ChemBase ID: 283884
• Molecular Formular: C9H17N3O4
• Molecular Mass: 231.24898
• Monoisotopic Mass: 231.12190604
• SMILES: N(C(=O)N)C(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)NC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17N3O4/c1-9(2,3)16-8(15)11-5-4-6(13)12-7(10)14/h4-5H2,1-3H3,(H,11,15)(H3,10,12,13,14)
• InChIKey: NMUBZTJXGNKGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(carbamoylamino)-3-oxopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(carbamoylamino)-3-oxopropyl]carbamate
• Synonyms: tert-butyl N-[3-(carbamoylamino)-3-oxopropyl]carbamate

Database IDs

• MDL Number: MFCD20502014
• PubChem SID: 180669415
• PubChem CID: 54595782

CALCULATED PROPERTIES

• Acid pKa: 11.779601
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5702455
• LogD (pH = 7.4): -0.57026315
• Log P: -0.57024527
• Molar Refractivity: 55.6406 cm^3
• Polarizability: 21.779621 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%