methyl (3S,4R)-4-(pyridin-3-yl)pyrrolidine-3-carboxylate

• ChemBase ID: 83343
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O(C(=O)[C@H]1[C@H](c2cccnc2)CNC1)C
• Canonical SMILES: COC(=O)[C@@H]1CNC[C@H]1c1cccnc1
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)10-7-13-6-9(10)8-3-2-4-12-5-8/h2-5,9-10,13H,6-7H2,1H3/t9-,10+/m0/s1
• InChIKey: CKDHADVUFHEQAD-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4R)-4-(pyridin-3-yl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3S,4R)-4-(pyridin-3-yl)pyrrolidine-3-carboxylate
• Synonyms: (+/-)-trans-Methyl 4-(pyridin-3-yl)pyrrolidine-3-carboxylate

Database IDs

• PubChem SID: 162104459
• PubChem CID: 17998809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1810033
• LogD (pH = 7.4): -2.2508678
• Log P: 0.018569397
• Molar Refractivity: 55.4991 cm^3
• Polarizability: 22.042263 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant