tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate

• ChemBase ID: 156840
• Molecular Formular: C14H23N3O6
• Molecular Mass: 329.34892
• Monoisotopic Mass: 329.15868547
• SMILES: CC(C)(C)OC(=O)NCCCCNC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)NCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O6/c1-14(2,3)22-12(20)15-8-4-5-9-16-13(21)23-17-10(18)6-7-11(17)19/h4-9H2,1-3H3,(H,15,20)(H,16,21)
• InChIKey: XLYQODSXGANGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate
• Synonyms: tert-Butyl N-succinimidyl N,N′-tetramethylenedicarbamate; N-琥珀酰亚胺基 N,N′-四亚甲基二(氨基甲酸)叔丁酯

Database IDs

• CAS Number: 404004-37-1
• MDL Number: MFCD00800299
• PubChem SID: 24888744; 162250977
• PubChem CID: 4360590

CALCULATED PROPERTIES

• Acid pKa: 14.110072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30880618
• LogD (pH = 7.4): 0.30880612
• Log P: 0.30880618
• Molar Refractivity: 79.1037 cm^3
• Polarizability: 31.076647 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-139 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (N)
• Grade: purum
• Empirical Formula (Hill Notation): C14H23N3O6