1-tert-butyl 3-methyl (3S,4S)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 51551
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1cncc(c1Cl)[C@H]1CN(C[C@H]1C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@@H]1c1cnccc1Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)19-8-11(12(9-19)14(20)22-4)10-7-18-6-5-13(10)17/h5-7,11-12H,8-9H2,1-4H3/t11-,12-/m1/s1
• InChIKey: JBCBYFOBIDCTEV-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4S)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4S)-4-(4-chloropyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: (trans-Rac)-1-tert-Butyl 3-methyl 4-(4-chloro-pyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD15530249
• PubChem SID: 162056314
• PubChem CID: 46318066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8977028
• LogD (pH = 7.4): 1.9057039
• Log P: 1.9058071
• Molar Refractivity: 85.299 cm^3
• Polarizability: 33.58243 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false