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

C20H29FN4O5S — CID 168800521

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

methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (PubChem CID 168800521) has the molecular formula C20H29FN4O5S and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 168800521
• Molecular Formula: C20H29FN4O5S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.18
• IUPAC Name: methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
• SMILES: COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC12CCCCC1(c1ncc(F)cn1)C2
• InChI: InChI=1S/C20H29FN4O5S/c1-13-8-15(24-31(3,27)28)16(25(13)18(26)29-2)11-30-20-7-5-4-6-19(20,12-20)17-22-9-14(21)10-23-17/h9-10,13,15-16,24H,4-8,11-12H2,1-3H3/t13-,15+,16+,19?,20?/m1/s1
• InChIKey: LZOMLOMISDMHHX-VDXIXITRSA-N
• XLogP: 1.73
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate (CID 168800521) is methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC12CCCCC1(c1ncc(F)cn1)C2.

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

The InChIKey is LZOMLOMISDMHHX-VDXIXITRSA-N. The full InChI is InChI=1S/C20H29FN4O5S/c1-13-8-15(24-31(3,27)28)16(25(13)18(26)29-2)11-30-20-7-5-4-6-19(20,12-20)17-22-9-14(21)10-23-17/h9-10,13,15-16,24H,4-8,11-12H2,1-3H3/t13-,15+,16+,19?,20?/m1/s1.

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

methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5R)-2-[[6-(5-fluoropyrimidin-2-yl)-1-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 168800521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).