ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

C11H13NO3 — CID 10774696

IUPACethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C=O)CCC2
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)10-8(6-13)7-4-3-5-9(7)12-10/h6,12H,2-5H2,1H3
InChIKeyIXWPXKSVNNNDSL-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.49
Rot. Bonds3

About ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 10774696) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID10774696
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C=O)CCC2
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)10-8(6-13)7-4-3-5-9(7)12-10/h6,12H,2-5H2,1H3
InChIKeyIXWPXKSVNNNDSL-UHFFFAOYSA-N
XLogP1.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (CID 10774696) is ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C=O)CCC2.
What is the InChIKey of ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is IXWPXKSVNNNDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)10-8(6-13)7-4-3-5-9(7)12-10/h6,12H,2-5H2,1H3.
What are the key properties of ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 10774696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).