methyl (2R,3S,3aR,6aR)-3-amino-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

C21H29FN4O3 — CID 162782461

IUPACmethyl (2R,3S,3aR,6aR)-3-amino-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
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C21H29FN4O3/c1-28-20(27)26-16-4-2-3-15(16)18(23)17(26)11-29-14-5-6-21(8-12(21)7-14)19-24-9-13(22)10-25-19/h9-10,12,14-18H,2-8,11,23H2,1H3/t12?,14?,15-,16+,17-,18-,21?/m0/s1
InChIKeySQXBZXNSHAQTMC-JJOJNOJISA-N
MW404.49 g/mol
LogP2.39
Rot. Bonds4

About methyl (2R,3S,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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 162782461) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (2R,3S,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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 CID162782461
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Namemethyl (2R,3S,3aR,6aR)-3-amino-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
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C21H29FN4O3/c1-28-20(27)26-16-4-2-3-15(16)18(23)17(26)11-29-14-5-6-21(8-12(21)7-14)19-24-9-13(22)10-25-19/h9-10,12,14-18H,2-8,11,23H2,1H3/t12?,14?,15-,16+,17-,18-,21?/m0/s1
InChIKeySQXBZXNSHAQTMC-JJOJNOJISA-N
XLogP2.39
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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 162782461) is methyl (2R,3S,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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 COC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCC2(c3ncc(F)cn3)CC2C1.
What is the InChIKey of methyl (2R,3S,3aR,6aR)-3-amino-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 SQXBZXNSHAQTMC-JJOJNOJISA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-28-20(27)26-16-4-2-3-15(16)18(23)17(26)11-29-14-5-6-21(8-12(21)7-14)19-24-9-13(22)10-25-19/h9-10,12,14-18H,2-8,11,23H2,1H3/t12?,14?,15-,16+,17-,18-,21?/m0/s1.
What are the key properties of methyl (2R,3S,3aR,6aR)-3-amino-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,3aR,6aR)-3-amino-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 404.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,6aR)-3-amino-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 162782461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).