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

• ChemBase ID: 90995
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(CCNC(C1)CC(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4/h9,13H,5-8H2,1-4H3
• InChIKey: VLMVFRLASKOYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate; Methyl piperazin-2-ylacetate, N4-BOC protected 97%; tert-Butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate; 3-Methoxycarbonylmethyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 183742-33-8
• MDL Number: MFCD01861213
• PubChem SID: 162077699
• PubChem CID: 2756816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85648024
• LogD (pH = 7.4): 0.3744917
• Log P: 0.4750434
• Molar Refractivity: 65.6672 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%