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

C21H32FN5O5S — CID 162782360

IUPACmethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C21H32FN5O5S/c1-13-7-17(25-33(29,30)26(2)3)18(27(13)20(28)31-4)12-32-16-5-6-21(9-14(21)8-16)19-23-10-15(22)11-24-19/h10-11,13-14,16-18,25H,5-9,12H2,1-4H3/t13-,14?,16?,17+,18+,21?/m1/s1
InChIKeyADPZSMMSPKGVBG-VKXOGPNKSA-N
MW485.58 g/mol
LogP1.44
Rot. Bonds7

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

methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162782360) has the molecular formula C21H32FN5O5S and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID162782360
Molecular FormulaC21H32FN5O5S
Molecular Weight485.58 g/mol
Exact Mass485.21
IUPAC Namemethyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C21H32FN5O5S/c1-13-7-17(25-33(29,30)26(2)3)18(27(13)20(28)31-4)12-32-16-5-6-21(9-14(21)8-16)19-23-10-15(22)11-24-19/h10-11,13-14,16-18,25H,5-9,12H2,1-4H3/t13-,14?,16?,17+,18+,21?/m1/s1
InChIKeyADPZSMMSPKGVBG-VKXOGPNKSA-N
XLogP1.44
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162782360) is methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1.
What is the InChIKey of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ADPZSMMSPKGVBG-VKXOGPNKSA-N. The full InChI is InChI=1S/C21H32FN5O5S/c1-13-7-17(25-33(29,30)26(2)3)18(27(13)20(28)31-4)12-32-16-5-6-21(9-14(21)8-16)19-23-10-15(22)11-24-19/h10-11,13-14,16-18,25H,5-9,12H2,1-4H3/t13-,14?,16?,17+,18+,21?/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 1.44, 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)-3-(dimethylsulfamoylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162782360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).