1-tert-butyl 3-methyl (3S,4R)-4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 54520
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1c(cc2c(n1)cccn2)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1cnc2c(c1)nccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-10-13(14(11-22)17(23)25-4)12-8-16-15(21-9-12)6-5-7-20-16/h5-9,13-14H,10-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: UOFSYRFWXPOPPR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3S,4R)-4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3S,4R)-4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate
• Synonyms: (rac)-trans-1-tert-Butyl 3-methyl 4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate; (Rac)-trans-1-tert-Butyl 3-methyl 4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD18374127
• PubChem SID: 162059283
• PubChem CID: 50989088

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8451946
• LogD (pH = 7.4): 1.8452665
• Log P: 1.8452674
• Molar Refractivity: 94.0435 cm^3
• Polarizability: 38.242264 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C19H23N3O4

DETAILS

Sigma Aldrich - ADE000880

Other Notes
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