ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

C15H16ClNO3 — CID 70955987

IUPACethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Cc2ccc(Cl)cc2)=CN1
InChIInChI=1S/C15H16ClNO3/c1-2-20-15(19)13-8-11(9-17-13)14(18)7-10-3-5-12(16)6-4-10/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyJSFDRCPPGCUARF-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.26
Rot. Bonds5

About ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 70955987) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID70955987
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Nameethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Cc2ccc(Cl)cc2)=CN1
InChIInChI=1S/C15H16ClNO3/c1-2-20-15(19)13-8-11(9-17-13)14(18)7-10-3-5-12(16)6-4-10/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyJSFDRCPPGCUARF-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 70955987) is ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1CC(C(=O)Cc2ccc(Cl)cc2)=CN1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is JSFDRCPPGCUARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-20-15(19)13-8-11(9-17-13)14(18)7-10-3-5-12(16)6-4-10/h3-6,9,13,17H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70955987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).