tert-butyl (3R,4R)-3-amino-4-(4-methylphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 76102
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](c2ccc(cc2)C)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-11-5-7-12(8-6-11)13-9-18(10-14(13)17)15(19)20-16(2,3)4/h5-8,13-14H,9-10,17H2,1-4H3/t13-,14-/m0/s1
• InChIKey: RLAPHVKVTWWOCS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-amino-4-(4-methylphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-amino-4-(4-methylphenyl)pyrrolidine-1-carboxylate
• Synonyms: trans-3-Amino-4-(4-methylphenyl)pyrrolidine, N-BOC protected

Database IDs

• MDL Number: MFCD03002046
• PubChem SID: 162041017
• PubChem CID: 40424132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5380609
• LogD (pH = 7.4): 0.77152413
• Log P: 2.3680816
• Molar Refractivity: 79.7575 cm^3
• Polarizability: 31.36286 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant