ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C18H21NO5 — CID 2784616

IUPACethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)OC
InChIInChI=1S/C18H21NO5/c1-4-24-18(22)16-12(2)19(11-13-8-6-5-7-9-13)17(21)14(16)10-15(20)23-3/h5-9,14H,4,10-11H2,1-3H3
InChIKeyVFRFHRRIGUBRTL-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.05
Rot. Bonds6

About ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 2784616) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID2784616
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)OC
InChIInChI=1S/C18H21NO5/c1-4-24-18(22)16-12(2)19(11-13-8-6-5-7-9-13)17(21)14(16)10-15(20)23-3/h5-9,14H,4,10-11H2,1-3H3
InChIKeyVFRFHRRIGUBRTL-UHFFFAOYSA-N
XLogP2.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 2784616) is ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1CC(=O)OC.
What is the InChIKey of ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is VFRFHRRIGUBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-24-18(22)16-12(2)19(11-13-8-6-5-7-9-13)17(21)14(16)10-15(20)23-3/h5-9,14H,4,10-11H2,1-3H3.
What are the key properties of ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 2784616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).