methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C20H30FN5O5S — CID 162735025

IUPACmethyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H30FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,24H,3-9,12H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyOWHTWFRYDSPQNK-MHORFTMASA-N
MW471.56 g/mol
LogP1.14
Rot. Bonds6

About methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 162735025) has the molecular formula C20H30FN5O5S and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID162735025
Molecular FormulaC20H30FN5O5S
Molecular Weight471.56 g/mol
Exact Mass471.20
IUPAC Namemethyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H30FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,24H,3-9,12H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyOWHTWFRYDSPQNK-MHORFTMASA-N
XLogP1.14
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 162735025) is methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is COC(=O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is OWHTWFRYDSPQNK-MHORFTMASA-N. The full InChI is InChI=1S/C20H30FN5O5S/c1-30-20(27)26-16-5-3-4-15(16)18(24-32(2,28)29)17(26)12-31-14-6-8-25(9-7-14)19-22-10-13(21)11-23-19/h10-11,14-18,24H,3-9,12H2,1-2H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 162735025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).