tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 63283
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1N(CC(C1)CC(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-13)7-10(14)16-4/h9H,5-8H2,1-4H3
• InChIKey: LEOQXSJKDMPQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• Synonyms: 3-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester

Database IDs

• CAS Number: 890849-27-1
• MDL Number: MFCD18910910
• PubChem SID: 162029022
• PubChem CID: 22184663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1313058
• LogD (pH = 7.4): 1.1313058
• Log P: 1.1313058
• Molar Refractivity: 62.7366 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%