propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C21H35FN6O5S — CID 154622493

IUPACpropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H35FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,25H,6-10,13H2,1-5H3/t15-,18+,19+/m1/s1
InChIKeyXSDZIZHTTVRTMX-MNEFBYGVSA-N
MW502.61 g/mol
LogP1.37
Rot. Bonds8

About propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622493) has the molecular formula C21H35FN6O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID154622493
Molecular FormulaC21H35FN6O5S
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Namepropan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C21H35FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,25H,6-10,13H2,1-5H3/t15-,18+,19+/m1/s1
InChIKeyXSDZIZHTTVRTMX-MNEFBYGVSA-N
XLogP1.37
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 154622493) is propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is CC(C)OC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is XSDZIZHTTVRTMX-MNEFBYGVSA-N. The full InChI is InChI=1S/C21H35FN6O5S/c1-14(2)33-21(29)28-15(3)10-18(25-34(30,31)26(4)5)19(28)13-32-17-6-8-27(9-7-17)20-23-11-16(22)12-24-20/h11-12,14-15,17-19,25H,6-10,13H2,1-5H3/t15-,18+,19+/m1/s1.
What are the key properties of propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).