1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate

C23H32F3N3O5S — CID 175911435

About 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate

1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 175911435) has the molecular formula C23H32F3N3O5S and a molecular weight of 519.59 g/mol. Its IUPAC name is 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
• PubChem CID: 175911435
• Molecular Formula: C23H32F3N3O5S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
• SMILES: CCC(OC(=O)N1[C@H](C)C[C@H](S(C)(=O)=O)[C@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)C(F)F
• InChI: InChI=1S/C23H32F3N3O5S/c1-4-18(20(25)26)34-22(30)29-13(2)7-19(35(3,31)32)17(29)12-33-16-5-6-23(9-14(23)8-16)21-27-10-15(24)11-28-21/h10-11,13-14,16-20H,4-9,12H2,1-3H3/t13-,14-,16+,17-,18?,19+,23-/m1/s1
• InChIKey: QFDLIVWEVALKBQ-CWJBSRKGSA-N
• XLogP: 3.50
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?

The IUPAC name of 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate (CID 175911435) is 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate.

What is the SMILES notation for 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?

The canonical SMILES for 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate is CCC(OC(=O)N1[C@H](C)C[C@H](S(C)(=O)=O)[C@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)C(F)F.

What is the InChIKey of 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?

The InChIKey is QFDLIVWEVALKBQ-CWJBSRKGSA-N. The full InChI is InChI=1S/C23H32F3N3O5S/c1-4-18(20(25)26)34-22(30)29-13(2)7-19(35(3,31)32)17(29)12-33-16-5-6-23(9-14(23)8-16)21-27-10-15(24)11-28-21/h10-11,13-14,16-20H,4-9,12H2,1-3H3/t13-,14-,16+,17-,18?,19+,23-/m1/s1.

What are the key properties of 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?

1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluorobutan-2-yl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175911435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).