2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid

C15H17NO3 — CID 112513556

IUPAC2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
SMILESCOc1cccc(CC(Cn2cccc2)C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-19-14-6-4-5-12(10-14)9-13(15(17)18)11-16-7-2-3-8-16/h2-8,10,13H,9,11H2,1H3,(H,17,18)
InChIKeyAPNNEWLDPZUIEO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.44
Rot. Bonds6

About 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid

2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid (PubChem CID 112513556) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
PubChem CID112513556
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
SMILESCOc1cccc(CC(Cn2cccc2)C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-19-14-6-4-5-12(10-14)9-13(15(17)18)11-16-7-2-3-8-16/h2-8,10,13H,9,11H2,1H3,(H,17,18)
InChIKeyAPNNEWLDPZUIEO-UHFFFAOYSA-N
XLogP2.44
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
CID 79422074
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid (CID 112513556) is 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid is COc1cccc(CC(Cn2cccc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid?
The InChIKey is APNNEWLDPZUIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-14-6-4-5-12(10-14)9-13(15(17)18)11-16-7-2-3-8-16/h2-8,10,13H,9,11H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid?
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 112513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).