ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate

C7H11NO2 — CID 45089932

IUPACethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCCC1
InChIInChI=1S/C7H11NO2/c1-2-10-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChIKeyQBCAIIBUIBBIFH-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.78
Rot. Bonds2

About ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate

ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate (PubChem CID 45089932) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
PubChem CID45089932
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameethyl 3,4-dihydro-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCCC1
InChIInChI=1S/C7H11NO2/c1-2-10-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChIKeyQBCAIIBUIBBIFH-UHFFFAOYSA-N
XLogP0.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The IUPAC name of ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate (CID 45089932) is ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate is CCOC(=O)C1=NCCC1.
What is the InChIKey of ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
The InChIKey is QBCAIIBUIBBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-10-7(9)6-4-3-5-8-6/h2-5H2,1H3.
What are the key properties of ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate?
ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate has a molecular weight of 141.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydro-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 45089932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).