propan-2-yl (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

C22H34FN5O5S — CID 163743147

IUPACpropan-2-yl (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
SMILESCC(C)OC(=O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C22H34FN5O5S/c1-14(2)33-22(29)28-18-6-4-5-17(18)20(26-34(3,30)31)19(28)13-32-16-7-9-27(10-8-16)21-24-11-15(23)12-25-21/h11-12,14,16-20,26H,4-10,13H2,1-3H3/t17-,18+,19-,20-/m0/s1
InChIKeyLJNJFSJFMKXHGO-YRPNKDGESA-N
MW499.61 g/mol
LogP1.92
Rot. Bonds7

About propan-2-yl (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

propan-2-yl (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 163743147) has the molecular formula C22H34FN5O5S and a molecular weight of 499.61 g/mol. Its IUPAC name is propan-2-yl (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 Namepropan-2-yl (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 CID163743147
Molecular FormulaC22H34FN5O5S
Molecular Weight499.61 g/mol
Exact Mass499.23
IUPAC Namepropan-2-yl (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
SMILESCC(C)OC(=O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C22H34FN5O5S/c1-14(2)33-22(29)28-18-6-4-5-17(18)20(26-34(3,30)31)19(28)13-32-16-7-9-27(10-8-16)21-24-11-15(23)12-25-21/h11-12,14,16-20,26H,4-10,13H2,1-3H3/t17-,18+,19-,20-/m0/s1
InChIKeyLJNJFSJFMKXHGO-YRPNKDGESA-N
XLogP1.92
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 163743147) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 CC(C)OC(=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 propan-2-yl (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 LJNJFSJFMKXHGO-YRPNKDGESA-N. The full InChI is InChI=1S/C22H34FN5O5S/c1-14(2)33-22(29)28-18-6-4-5-17(18)20(26-34(3,30)31)19(28)13-32-16-7-9-27(10-8-16)21-24-11-15(23)12-25-21/h11-12,14,16-20,26H,4-10,13H2,1-3H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of propan-2-yl (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?
propan-2-yl (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 499.61 g/mol, XLogP of 1.92, 7 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,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 163743147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).