methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate

C12H19NO3 — CID 79097942

IUPACmethyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1ccc(C(O)C(C)C)c1
InChIInChI=1S/C12H19NO3/c1-9(2)12(15)10-4-6-13(8-10)7-5-11(14)16-3/h4,6,8-9,12,15H,5,7H2,1-3H3
InChIKeyOEQPQAJYPKKZBQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds5

About methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate

methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate (PubChem CID 79097942) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate
PubChem CID79097942
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1ccc(C(O)C(C)C)c1
InChIInChI=1S/C12H19NO3/c1-9(2)12(15)10-4-6-13(8-10)7-5-11(14)16-3/h4,6,8-9,12,15H,5,7H2,1-3H3
InChIKeyOEQPQAJYPKKZBQ-UHFFFAOYSA-N
XLogP1.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate (CID 79097942) is methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate is COC(=O)CCn1ccc(C(O)C(C)C)c1.
What is the InChIKey of methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate?
The InChIKey is OEQPQAJYPKKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)12(15)10-4-6-13(8-10)7-5-11(14)16-3/h4,6,8-9,12,15H,5,7H2,1-3H3.
What are the key properties of methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate?
methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 79097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).