tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C23H27Cl2FN2O3 — CID 58215934

About tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58215934) has the molecular formula C23H27Cl2FN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58215934
• Molecular Formula: C23H27Cl2FN2O3
• Molecular Weight: 469.38 g/mol
• Exact Mass: 468.14
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(CCn2c(CN3CC[C@@H](F)C3)c(Cl)cc(Cl)c2=O)cc1
• InChI: InChI=1S/C23H27Cl2FN2O3/c1-23(2,3)31-22(30)16-6-4-15(5-7-16)8-11-28-20(14-27-10-9-17(26)13-27)18(24)12-19(25)21(28)29/h4-7,12,17H,8-11,13-14H2,1-3H3/t17-/m1/s1
• InChIKey: IISWSTPTOICEGI-QGZVFWFLSA-N
• XLogP: 4.90
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58215934) is tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCn2c(CN3CC[C@@H](F)C3)c(Cl)cc(Cl)c2=O)cc1.

What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is IISWSTPTOICEGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O3/c1-23(2,3)31-22(30)16-6-4-15(5-7-16)8-11-28-20(14-27-10-9-17(26)13-27)18(24)12-19(25)21(28)29/h4-7,12,17H,8-11,13-14H2,1-3H3/t17-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 469.38 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58215934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).