tert-butyl 2-oxopyrrolidine-1-carboxylate

• ChemBase ID: 63504
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: O=C1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3
• InChIKey: GJJYYMXBCYYXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-oxopyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-oxopyrrolidine; tert-Butyl 2-oxopyrrolidine-1-carboxylate; Pyrrolidin-2-one, N-BOC protected; 1-(tert-Butoxycarbonyl)-2-pyrrolidinone; 1-(TERT-BUTOXYCARBONYL)-2-PYRROLIDINONE; 1-(叔丁氧基羰基)-2-吡咯烷酮

Database IDs

• CAS Number: 101385-93-7; 85909-08-6
• MDL Number: MFCD00674099
• PubChem SID: 162029243; 24870226
• PubChem CID: 379000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0822498
• LogD (pH = 7.4): 1.0822498
• Log P: 1.0822498
• Molar Refractivity: 47.253 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-105 °C/0.5 mmHg(lit.); 100-105/0.5°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.086; 1.086 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H15NO3

DETAILS

Sigma Aldrich - 464856

Packaging
25 mL in poly bottle