methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate

C15H17NO5 — CID 57119226

IUPACmethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)n1c(O)ccc1O
InChIInChI=1S/C15H17NO5/c1-20-11-5-3-10(4-6-11)12(9-15(19)21-2)16-13(17)7-8-14(16)18/h3-8,12,17-18H,9H2,1-2H3
InChIKeyZZTXBTRAMFHCHH-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate

methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 57119226) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID57119226
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)n1c(O)ccc1O
InChIInChI=1S/C15H17NO5/c1-20-11-5-3-10(4-6-11)12(9-15(19)21-2)16-13(17)7-8-14(16)18/h3-8,12,17-18H,9H2,1-2H3
InChIKeyZZTXBTRAMFHCHH-UHFFFAOYSA-N
XLogP2.06
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3524598
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
methyl 3-(7-amino-3-oxo-1H-isoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 21250925
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
methyl 4-(4-methoxyphenyl)-4-oxo-3-pyridin-4-ylbutanoate
CID 18369422
4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 101065395
(3R)-N,3-bis(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709092

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate (CID 57119226) is methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)cc1)n1c(O)ccc1O.
What is the InChIKey of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZZTXBTRAMFHCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-11-5-3-10(4-6-11)12(9-15(19)21-2)16-13(17)7-8-14(16)18/h3-8,12,17-18H,9H2,1-2H3.
What are the key properties of methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate?
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 291.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 57119226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).