propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C22H32F2N4O5S — CID 162782550

About propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782550) has the molecular formula C22H32F2N4O5S and a molecular weight of 502.58 g/mol. Its IUPAC name is propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 162782550
• Molecular Formula: C22H32F2N4O5S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.21
• IUPAC Name: propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1CO[C@@H]1CC[C@]2(c3ncc(F)cn3)C[C@@H]2C1
• InChI: InChI=1S/C22H32F2N4O5S/c1-13(2)33-21(29)28-14(3)6-18(27-34(30,31)12-23)19(28)11-32-17-4-5-22(8-15(22)7-17)20-25-9-16(24)10-26-20/h9-10,13-15,17-19,27H,4-8,11-12H2,1-3H3/t14-,15+,17-,18+,19+,22+/m1/s1
• InChIKey: JENGWEYNNLTFTA-DWJALSQXSA-N
• XLogP: 2.67
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162782550) is propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

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

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

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

The InChIKey is JENGWEYNNLTFTA-DWJALSQXSA-N. The full InChI is InChI=1S/C22H32F2N4O5S/c1-13(2)33-21(29)28-14(3)6-18(27-34(30,31)12-23)19(28)11-32-17-4-5-22(8-15(22)7-17)20-25-9-16(24)10-26-20/h9-10,13-15,17-19,27H,4-8,11-12H2,1-3H3/t14-,15+,17-,18+,19+,22+/m1/s1.

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

propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).