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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Related Compounds

methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate
CID 102302787
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
CID 776681
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
CID 15577957
benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (4S)-1-benzyl-6-methyl-4-[(2-methylphenyl)carbamoyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 29158017
methyl 2-[(2R,5R)-4-benzyl-5-methyl-3,6-dioxopiperazin-2-yl]acetate
CID 146250811

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).