tert-butyl N-[3-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)propyl]carbamate

• ChemBase ID: 156784
• Molecular Formular: C13H21N3O6
• Molecular Mass: 315.32234
• Monoisotopic Mass: 315.14303541
• SMILES: CC(C)(C)OC(=O)NCCCNC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O6/c1-13(2,3)21-11(19)14-7-4-8-15-12(20)22-16-9(17)5-6-10(16)18/h4-8H2,1-3H3,(H,14,19)(H,15,20)
• InChIKey: GSYYNQCOQKDHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)propyl]carbamate
• Synonyms: tert-Butyl N-succinimidyl N,N′-trimethylenedicarbamate; N-琥珀酰亚胺基 N,N′-三亚甲基二(氨基甲酸)叔丁酯

Database IDs

• CAS Number: 890091-52-8
• MDL Number: MFCD01863127
• PubChem SID: 162250921; 24889664
• PubChem CID: 4260355

CALCULATED PROPERTIES

• Acid pKa: 14.034665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20855647
• LogD (pH = 7.4): -0.20855656
• Log P: -0.20855647
• Molar Refractivity: 74.4591 cm^3
• Polarizability: 29.260075 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-137 °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): C13H21N3O6