methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C23H33FN4O5S — CID 162782413

IUPACmethyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C23H33FN4O5S/c1-3-34(30,31)27-20-17-5-4-6-18(17)28(22(29)32-2)19(20)13-33-16-7-8-23(10-14(23)9-16)21-25-11-15(24)12-26-21/h11-12,14,16-20,27H,3-10,13H2,1-2H3/t14?,16?,17-,18+,19-,20-,23?/m0/s1
InChIKeyNNKOPDNRNWDKLZ-WAEYNHBBSA-N
MW496.61 g/mol
LogP2.37
Rot. Bonds7

About methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 162782413) has the molecular formula C23H33FN4O5S and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID162782413
Molecular FormulaC23H33FN4O5S
Molecular Weight496.61 g/mol
Exact Mass496.22
IUPAC Namemethyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCCS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C23H33FN4O5S/c1-3-34(30,31)27-20-17-5-4-6-18(17)28(22(29)32-2)19(20)13-33-16-7-8-23(10-14(23)9-16)21-25-11-15(24)12-26-21/h11-12,14,16-20,27H,3-10,13H2,1-2H3/t14?,16?,17-,18+,19-,20-,23?/m0/s1
InChIKeyNNKOPDNRNWDKLZ-WAEYNHBBSA-N
XLogP2.37
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-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)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 162782413) is methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CCS(=O)(=O)N[C@H]1[C@H]2CCC[C@H]2N(C(=O)OC)[C@H]1COC1CCC2(c3ncc(F)cn3)CC2C1.
What is the InChIKey of methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is NNKOPDNRNWDKLZ-WAEYNHBBSA-N. The full InChI is InChI=1S/C23H33FN4O5S/c1-3-34(30,31)27-20-17-5-4-6-18(17)28(22(29)32-2)19(20)13-33-16-7-8-23(10-14(23)9-16)21-25-11-15(24)12-26-21/h11-12,14,16-20,27H,3-10,13H2,1-2H3/t14?,16?,17-,18+,19-,20-,23?/m0/s1.
What are the key properties of methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,6aR)-3-(ethylsulfonylamino)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 162782413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).