2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

C13H18FNO5 — CID 145466273

IUPAC2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(=O)CCC2C1C(=O)OF
InChIInChI=1S/C13H18FNO5/c1-13(2,3)19-12(18)15-6-8-7(4-5-9(8)16)10(15)11(17)20-14/h7-8,10H,4-6H2,1-3H3
InChIKeyMIIHOEHOLORZBS-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.63
Rot. Bonds1

About 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 145466273) has the molecular formula C13H18FNO5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID145466273
Molecular FormulaC13H18FNO5
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(=O)CCC2C1C(=O)OF
InChIInChI=1S/C13H18FNO5/c1-13(2,3)19-12(18)15-6-8-7(4-5-9(8)16)10(15)11(17)20-14/h7-8,10H,4-6H2,1-3H3
InChIKeyMIIHOEHOLORZBS-UHFFFAOYSA-N
XLogP1.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 145466273) is 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is CC(C)(C)OC(=O)N1CC2C(=O)CCC2C1C(=O)OF.
What is the InChIKey of 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is MIIHOEHOLORZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5/c1-13(2,3)19-12(18)15-6-8-7(4-5-9(8)16)10(15)11(17)20-14/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 287.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-fluoro 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 145466273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).