tert-butyl 2-[(3-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 267129
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(COC(=O)c2cc(N)ccc2)CCC1)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)C(=O)OCC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-9-5-8-14(19)11-22-15(20)12-6-4-7-13(18)10-12/h4,6-7,10,14H,5,8-9,11,18H2,1-3H3
• InChIKey: FHPIOAMZSNTQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(3-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(3-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-{[(3-aminophenyl)carbonyloxy]methyl}pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16040138
• PubChem SID: 164323039
• PubChem CID: 47002941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5312312
• LogD (pH = 7.4): 2.5321393
• Log P: 2.532151
• Molar Refractivity: 87.7144 cm^3
• Polarizability: 33.658657 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.576

Product Information

• Purity: 95%