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

C20H28ClFN4O5S — CID 162782392

IUPACmethyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Cl)cn3)CC2C1
InChIInChI=1S/C20H28ClFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13?,15?,16+,17+,20?/m1/s1
InChIKeyLJYQTIVJDFMELK-MKLSPKEASA-N
MW490.99 g/mol
LogP2.40
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782392) has the molecular formula C20H28ClFN4O5S and a molecular weight of 490.99 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID162782392
Molecular FormulaC20H28ClFN4O5S
Molecular Weight490.99 g/mol
Exact Mass490.15
IUPAC Namemethyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Cl)cn3)CC2C1
InChIInChI=1S/C20H28ClFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)9-24-18/h8-9,12-13,15-17,25H,3-7,10-11H2,1-2H3/t12-,13?,15?,16+,17+,20?/m1/s1
InChIKeyLJYQTIVJDFMELK-MKLSPKEASA-N
XLogP2.40
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate (CID 162782392) is methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC2(c3ncc(Cl)cn3)CC2C1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LJYQTIVJDFMELK-MKLSPKEASA-N. The full InChI is InChI=1S/C20H28ClFN4O5S/c1-12-5-16(25-32(28,29)11-22)17(26(12)19(27)30-2)10-31-15-3-4-20(7-13(20)6-15)18-23-8-14(21)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)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 2.40, 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)-2-[[6-(5-chloropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(fluoromethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).