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

C20H28F2N4O5S — CID 162782498

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

methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782498) has the molecular formula C20H28F2N4O5S and a molecular weight of 474.53 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 162782498
• Molecular Formula: C20H28F2N4O5S
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.17
• IUPAC Name: methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
• SMILES: COC(=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/C20H28F2N4O5S/c1-12-5-16(25-32(28,29)11-21)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(22)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13-,15+,16+,17+,20-/m1/s1
• InChIKey: CYDVQXLZBKAODY-ZDLSHRKJSA-N
• XLogP: 1.89
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162782498) is methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=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 methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is CYDVQXLZBKAODY-ZDLSHRKJSA-N. The full InChI is InChI=1S/C20H28F2N4O5S/c1-12-5-16(25-32(28,29)11-21)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(22)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13-,15+,16+,17+,20-/m1/s1.

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

methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).