3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate

C10H11NO5-2 — CID 54758687

IUPAC3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate
SMILESO=C([O-])CCc1c[nH]c(CO)c1CC(=O)[O-]
InChIInChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2
InChIKeyZQZFCNFBJDTDFY-UHFFFAOYSA-L
MW225.20 g/mol
LogP-2.52
Rot. Bonds6

About 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate

3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate (PubChem CID 54758687) has the molecular formula C10H11NO5-2 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Name3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate
PubChem CID54758687
Molecular FormulaC10H11NO5-2
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate
SMILESO=C([O-])CCc1c[nH]c(CO)c1CC(=O)[O-]
InChIInChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2
InChIKeyZQZFCNFBJDTDFY-UHFFFAOYSA-L
XLogP-2.52
TPSA116.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-2.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate?
The IUPAC name of 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate (CID 54758687) is 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate is O=C([O-])CCc1c[nH]c(CO)c1CC(=O)[O-].
What is the InChIKey of 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate?
The InChIKey is ZQZFCNFBJDTDFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2.
What are the key properties of 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate?
3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate has a molecular weight of 225.20 g/mol, XLogP of -2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 54758687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).