3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

C12H17NO5 — CID 19040047

IUPAC3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C(=O)CCC2CN1C(=O)OC
InChIInChI=1S/C12H17NO5/c1-3-18-11(15)10-9-7(4-5-8(9)14)6-13(10)12(16)17-2/h7,9-10H,3-6H2,1-2H3
InChIKeyYDTNOUHJCJPKCZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.60
Rot. Bonds2

About 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 19040047) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID19040047
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C(=O)CCC2CN1C(=O)OC
InChIInChI=1S/C12H17NO5/c1-3-18-11(15)10-9-7(4-5-8(9)14)6-13(10)12(16)17-2/h7,9-10H,3-6H2,1-2H3
InChIKeyYDTNOUHJCJPKCZ-UHFFFAOYSA-N
XLogP0.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 19040047) is 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)C1C2C(=O)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is YDTNOUHJCJPKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-11(15)10-9-7(4-5-8(9)14)6-13(10)12(16)17-2/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl 4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 19040047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).