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

C22H33F2N3O5S — CID 154622435

IUPACmethyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H33F2N3O5S/c1-14-9-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-19-7-5-15(6-8-19)16-10-17(23)12-18(24)11-16/h10-12,14-15,19-21,25H,5-9,13H2,1-4H3/t14-,15?,19?,20+,21+/m1/s1
InChIKeyQSTHHRAMHLMCPP-BWVXZOIASA-N
MW489.59 g/mol
LogP3.00
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622435) has the molecular formula C22H33F2N3O5S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622435
Molecular FormulaC22H33F2N3O5S
Molecular Weight489.59 g/mol
Exact Mass489.21
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H33F2N3O5S/c1-14-9-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-19-7-5-15(6-8-19)16-10-17(23)12-18(24)11-16/h10-12,14-15,19-21,25H,5-9,13H2,1-4H3/t14-,15?,19?,20+,21+/m1/s1
InChIKeyQSTHHRAMHLMCPP-BWVXZOIASA-N
XLogP3.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-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
US11098029, Example 23
CID 154622381
US11098029, Example 22
CID 154622384
US11098029, Example 26
CID 154622418

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (CID 154622435) is methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QSTHHRAMHLMCPP-BWVXZOIASA-N. The full InChI is InChI=1S/C22H33F2N3O5S/c1-14-9-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-19-7-5-15(6-8-19)16-10-17(23)12-18(24)11-16/h10-12,14-15,19-21,25H,5-9,13H2,1-4H3/t14-,15?,19?,20+,21+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.00, 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)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).