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

C22H34FN3O5S — CID 154622381

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN3O5S/c1-15-13-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-17-11-9-16(10-12-17)18-7-5-6-8-19(18)23/h5-8,15-17,20-21,24H,9-14H2,1-4H3/t15-,16?,17?,20+,21+/m1/s1
InChIKeyTYHIYTPYYDKHRI-PWLWMKPSSA-N
MW471.60 g/mol
LogP2.86
Rot. Bonds7

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

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622381) has the molecular formula C22H34FN3O5S and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622381
Molecular FormulaC22H34FN3O5S
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN3O5S/c1-15-13-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-17-11-9-16(10-12-17)18-7-5-6-8-19(18)23/h5-8,15-17,20-21,24H,9-14H2,1-4H3/t15-,16?,17?,20+,21+/m1/s1
InChIKeyTYHIYTPYYDKHRI-PWLWMKPSSA-N
XLogP2.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.86
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)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622381) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2F)CC1.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is TYHIYTPYYDKHRI-PWLWMKPSSA-N. The full InChI is InChI=1S/C22H34FN3O5S/c1-15-13-20(24-32(28,29)25(2)3)21(26(15)22(27)30-4)14-31-17-11-9-16(10-12-17)18-7-5-6-8-19(18)23/h5-8,15-17,20-21,24H,9-14H2,1-4H3/t15-,16?,17?,20+,21+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.86, 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-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).