ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

C13H15NO2 — CID 74429769

IUPACethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCNC1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)11-8-9-14-12(11)10-6-4-3-5-7-10/h3-8,12,14H,2,9H2,1H3
InChIKeyQMUKSRMPOOGHIH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.82
Rot. Bonds3

About ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (PubChem CID 74429769) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
PubChem CID74429769
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCNC1c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)11-8-9-14-12(11)10-6-4-3-5-7-10/h3-8,12,14H,2,9H2,1H3
InChIKeyQMUKSRMPOOGHIH-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (CID 74429769) is ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is CCOC(=O)C1=CCNC1c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The InChIKey is QMUKSRMPOOGHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)11-8-9-14-12(11)10-6-4-3-5-7-10/h3-8,12,14H,2,9H2,1H3.
What are the key properties of ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 74429769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).