methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate

C17H21NO4 — CID 134905181

IUPACmethyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate
SMILESCOC(=O)CCC1(OC)C(C)=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13-11-15(19)18(12-14-7-5-4-6-8-14)17(13,22-3)10-9-16(20)21-2/h4-8,11H,9-10,12H2,1-3H3
InChIKeyHJQRSXJMHNJZIO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate

methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate (PubChem CID 134905181) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate
PubChem CID134905181
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate
SMILESCOC(=O)CCC1(OC)C(C)=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-13-11-15(19)18(12-14-7-5-4-6-8-14)17(13,22-3)10-9-16(20)21-2/h4-8,11H,9-10,12H2,1-3H3
InChIKeyHJQRSXJMHNJZIO-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
Ethyl 3-(1-benzyl-2-hydroxy-5-oxopyrrol-2-yl)propanoate
CID 135064342
Dimethyl 6-benzyl-5-oxo-6-azaspiro[3.4]oct-7-ene-7,8-dicarboxylate
CID 154715909
ethyl 1-benzyl-3-(cyanomethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
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methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate
CID 923213
Methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
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4-carbethoxy-5,6,6-trimethyl-N-benzyl-3,6-dihydro-2-pyridone
CID 12408451
Dimethyl 1-methyl-2-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 12522455
Methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
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Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate (CID 134905181) is methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate is COC(=O)CCC1(OC)C(C)=CC(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate?
The InChIKey is HJQRSXJMHNJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13-11-15(19)18(12-14-7-5-4-6-8-14)17(13,22-3)10-9-16(20)21-2/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate?
methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate has a molecular weight of 303.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate is sourced from PubChem (CID 134905181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).