1-tert-butyl 2-methyl (2S,4S)-4-[(2H5)phenylsulfanyl]pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 176668
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: C1[C@H](C[C@H](N1C(=O)OC(C)(C)C)C(=O)OC)Sc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)Sc1ccccc1
• InChI: InChI=1S/C17H23NO4S/c1-17(2,3)22-16(20)18-11-13(10-14(18)15(19)21-4)23-12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: PHQKGCAXKMOGLR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-[(^2H₅)phenylsulfanyl]pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-[(^2H₅)phenylsulfanyl]pyrrolidine-1,2-dicarboxylate
• Synonyms: (2S-cis)-4-(Phenylthio)-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; (2S,4S)-4-(Phenylthio)-1,2-pyrrolidinedicarboxylic-d5 Acid 1-tert-Butyl-2-Methyl Diester

Database IDs

• PubChem SID: 164232578
• PubChem CID: 71751647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0187786
• LogD (pH = 7.4): 3.0187786
• Log P: 3.0187786
• Molar Refractivity: 89.8774 cm^3
• Polarizability: 35.603172 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - P337067

Used in the preparation of labelled Zofenopril (Z587002).