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

C16H17NO5 — CID 102302793

IUPACmethyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccccc2)N(C)C1=O
InChIInChI=1S/C16H17NO5/c1-17-14(10-7-5-4-6-8-10)13(16(20)22-3)11(15(17)19)9-12(18)21-2/h4-8,14H,9H2,1-3H3
InChIKeyIHFLTKCESUKOJK-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.23
Rot. Bonds4

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

methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 102302793) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
PubChem CID102302793
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccccc2)N(C)C1=O
InChIInChI=1S/C16H17NO5/c1-17-14(10-7-5-4-6-8-10)13(16(20)22-3)11(15(17)19)9-12(18)21-2/h4-8,14H,9H2,1-3H3
InChIKeyIHFLTKCESUKOJK-UHFFFAOYSA-N
XLogP1.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 14415463
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 15926581
methyl 2-[[(2R)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 88622037
methyl 3-oxo-2-phenylazetidine-1-carboxylate
CID 15110746
CID 172801156
CID 172801156
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (CID 102302793) is methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is COC(=O)CC1=C(C(=O)OC)C(c2ccccc2)N(C)C1=O.
What is the InChIKey of methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is IHFLTKCESUKOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-17-14(10-7-5-4-6-8-10)13(16(20)22-3)11(15(17)19)9-12(18)21-2/h4-8,14H,9H2,1-3H3.
What are the key properties of methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 102302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).