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

C22H33F2N3O5S — CID 154622441

IUPACmethyl (2R,3S,5R)-2-[[4-(2,5-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)ccc2F)CC1
InChIInChI=1S/C22H33F2N3O5S/c1-14-11-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-17-8-5-15(6-9-17)18-12-16(23)7-10-19(18)24/h7,10,12,14-15,17,20-21,25H,5-6,8-9,11,13H2,1-4H3/t14-,15?,17?,20+,21+/m1/s1
InChIKeyVEHGMXBIILSEFX-LJYAHRACSA-N
MW489.59 g/mol
LogP3.00
Rot. Bonds7

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

methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622441) has the molecular formula C22H33F2N3O5S and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622441
Molecular FormulaC22H33F2N3O5S
Molecular Weight489.59 g/mol
Exact Mass489.21
IUPAC Namemethyl (2R,3S,5R)-2-[[4-(2,5-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)ccc2F)CC1
InChIInChI=1S/C22H33F2N3O5S/c1-14-11-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-17-8-5-15(6-9-17)18-12-16(23)7-10-19(18)24/h7,10,12,14-15,17,20-21,25H,5-6,8-9,11,13H2,1-4H3/t14-,15?,17?,20+,21+/m1/s1
InChIKeyVEHGMXBIILSEFX-LJYAHRACSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (CID 154622441) is methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2-[[4-(2,5-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)ccc2F)CC1.
What is the InChIKey of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is VEHGMXBIILSEFX-LJYAHRACSA-N. The full InChI is InChI=1S/C22H33F2N3O5S/c1-14-11-20(25-33(29,30)26(2)3)21(27(14)22(28)31-4)13-32-17-8-5-15(6-9-17)18-12-16(23)7-10-19(18)24/h7,10,12,14-15,17,20-21,25H,5-6,8-9,11,13H2,1-4H3/t14-,15?,17?,20+,21+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-2-[[4-(2,5-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-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).