3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid

C16H17NO4 — CID 954364

IUPAC3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C16H17NO4/c1-21-16(20)11-17-13(8-10-15(18)19)7-9-14(17)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyCGDVVNIFILFBTI-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.35
Rot. Bonds6

About 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 954364) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID954364
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C16H17NO4/c1-21-16(20)11-17-13(8-10-15(18)19)7-9-14(17)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyCGDVVNIFILFBTI-UHFFFAOYSA-N
XLogP2.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-Phenyl-2-(1-pyrrolyl)propanoic acid
CID 3245144
3-[1-(carboxymethyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707445
2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707447
3-[1-(carboxymethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 650632
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 893329
3,3'-[5-(4-bromophenyl)-1H-pyrrole-1,2-diyl]dipropanoic acid
CID 1312632
3-[1-isopropyl-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 954342
3-(5-Phenyl-1-propylpyrrol-2-yl)propanoic acid
CID 954363

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 954364) is 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid is COC(=O)Cn1c(CCC(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is CGDVVNIFILFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-16(20)11-17-13(8-10-15(18)19)7-9-14(17)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-2-oxoethyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 954364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).