methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C21H30F2N2O5S — CID 154622418

IUPACmethyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H30F2N2O5S/c1-14-10-19(24-31(27,28)13-22)20(25(14)21(26)29-2)12-30-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyLRAHPGMJZHIKIO-DHJHJEEPSA-N
MW460.54 g/mol
LogP3.31
Rot. Bonds7

About methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622418) has the molecular formula C21H30F2N2O5S and a molecular weight of 460.54 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622418
Molecular FormulaC21H30F2N2O5S
Molecular Weight460.54 g/mol
Exact Mass460.18
IUPAC Namemethyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C21H30F2N2O5S/c1-14-10-19(24-31(27,28)13-22)20(25(14)21(26)29-2)12-30-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1
InChIKeyLRAHPGMJZHIKIO-DHJHJEEPSA-N
XLogP3.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

Tak-925
CID 130310079
US11098029, Example 67
CID 154622444
US11098029, Example 24
CID 154622501
methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622581
US11098029, Example 18
CID 155054606
US11098029, Example 25
CID 155054704
(8E,13R,15S,16R)-15-(dimethylsulfamoylamino)-13-methyl-11-oxo-10,18-dioxa-12-azatetracyclo[17.2.2.02,7.012,16]tricosa-2,4,6,8-tetraene
CID 168286689
methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162644870
methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
CID 162676844
US10287305, Example 4
CID 130310087
US10287305, Example 182
CID 130310241
US10287305, Example 303
CID 130310345

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622418) is methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)CF)[C@@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LRAHPGMJZHIKIO-DHJHJEEPSA-N. The full InChI is InChI=1S/C21H30F2N2O5S/c1-14-10-19(24-31(27,28)13-22)20(25(14)21(26)29-2)12-30-18-8-6-15(7-9-18)16-4-3-5-17(23)11-16/h3-5,11,14-15,18-20,24H,6-10,12-13H2,1-2H3/t14-,15?,18?,19+,20+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).