2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid

C9H11NO4 — CID 83670551

IUPAC2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
SMILESCOC(=O)c1cc(CC(=O)O)cn1C
InChIInChI=1S/C9H11NO4/c1-10-5-6(4-8(11)12)3-7(10)9(13)14-2/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyZVISZAYAEONEFP-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.44
Rot. Bonds3

About 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid

2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid (PubChem CID 83670551) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
PubChem CID83670551
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
SMILESCOC(=O)c1cc(CC(=O)O)cn1C
InChIInChI=1S/C9H11NO4/c1-10-5-6(4-8(11)12)3-7(10)9(13)14-2/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyZVISZAYAEONEFP-UHFFFAOYSA-N
XLogP0.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid?
The IUPAC name of 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid (CID 83670551) is 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid is COC(=O)c1cc(CC(=O)O)cn1C.
What is the InChIKey of 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid?
The InChIKey is ZVISZAYAEONEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-10-5-6(4-8(11)12)3-7(10)9(13)14-2/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid?
2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid has a molecular weight of 197.19 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid is sourced from PubChem (CID 83670551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).