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

C13H15NO2 — CID 11106816

IUPACethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CCC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyJZOJNMJUFNGUBH-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.20
Rot. Bonds3

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

ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 11106816) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID11106816
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CCC(c2ccccc2)=N1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKeyJZOJNMJUFNGUBH-UHFFFAOYSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 11106816) is ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)C1CCC(c2ccccc2)=N1.
What is the InChIKey of ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is JZOJNMJUFNGUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3.
What are the key properties of ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 11106816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).