tert-butyl 3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 66521
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(CC(=O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3
• InChIKey: JSOMVCDXPUXKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxopyrrolidine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-3-pyrrolidinone; 1-Boc-3-pyrrolidinone; 1,1-Dimethylethyl 3-Oxopyrrolidine-1-carboxylate; 1-tert-Butoxycarbonyl-3-pyrrolidinone; 3-Oxopyrrolidine-1-carboxylic Acid tert-Butyl Ester; 1-Boc-3-pyrrolidinone; N-(tert-Butoxycarbonyl)-3-pyrrolidinone; tert-Butyl 3-oxopyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-oxopyrrolidine; Pyrrolidin-3-one, N-BOC protected 97%; N-(tert-Butoxycarbonyl)-3-pyrrolidinone; N-Boc-3-pyrrolidinone; 3-Oxo-pyrrolidine-1-carboxylic acid tert-butyl ester; tert-butyl 3-oxopyrrolidine-1-carboxylate; 1-Boc-3-吡咯烷酮; N-(叔丁氧羰基)-3-吡咯烷酮; 1-叔丁氧碳基-3-吡咯烷酮

Database IDs

• CAS Number: 101385-93-7
• MDL Number: MFCD01631194
• PubChem SID: 162032259; 24882865
• PubChem CID: 471360

CALCULATED PROPERTIES

• Acid pKa: 18.092585
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8362652
• LogD (pH = 7.4): 0.8362652
• Log P: 0.8362652
• Molar Refractivity: 47.4645 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

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil
• Melting Point: 34 - 38°C; 34-38 °C(lit.); 34-38°C; 34-38°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 1.601

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 637564

Application
Used in a study of asymmetric hydrogen-transfer bioreduction of ketones with Leifsonia alcohol dehydrogenase.1
Packaging
1, 10 g in glass bottle