2-(3-methoxycarbonylpyrrol-1-yl)acetic acid

C8H9NO4 — CID 90040495

IUPAC2-(3-methoxycarbonylpyrrol-1-yl)acetic acid
SMILESCOC(=O)c1ccn(CC(=O)O)c1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-2-3-9(4-6)5-7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyIQEUBEKKKAMTOP-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.36
Rot. Bonds3

About 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid

2-(3-methoxycarbonylpyrrol-1-yl)acetic acid (PubChem CID 90040495) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonylpyrrol-1-yl)acetic acid
PubChem CID90040495
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(3-methoxycarbonylpyrrol-1-yl)acetic acid
SMILESCOC(=O)c1ccn(CC(=O)O)c1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-2-3-9(4-6)5-7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKeyIQEUBEKKKAMTOP-UHFFFAOYSA-N
XLogP0.36
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-pyrrole-3-carboxylate
CID 12361759
tert-butyl 1H-pyrrole-3-carboxylate
CID 11171190
Methyl 1-acetyl-1H-pyrrole-3-carboxylate
CID 15628876
1-methyl-1H-pyrrole-3-carboxylic acid
CID 10154054
1-tert-butyl-1H-pyrrole-3-carboxylic acid
CID 50875681
1-(prop-2-yn-1-yl)-1H-pyrrole-3-carboxylic acid
CID 79103599
1-(2-(tert-butoxy)-2-oxoethyl)-1H-pyrrole-3-carboxylic acid
CID 165755584
methyl 1-(pent-4-yn-1-yl)-1H-pyrrole-3-carboxylate
CID 177800375
Ethyl 1H-pyrrole-3-carboxylate
CID 13070719
Diethyl 1-methylpyrrole-3,4-dicarboxylate
CID 14933712
Methyl 1-methyl-1H-pyrrole-3-carboxylate
CID 22737888
4-Ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid
CID 69224938

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid (CID 90040495) is 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid is COC(=O)c1ccn(CC(=O)O)c1.
What is the InChIKey of 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid?
The InChIKey is IQEUBEKKKAMTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)6-2-3-9(4-6)5-7(10)11/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid?
2-(3-methoxycarbonylpyrrol-1-yl)acetic acid has a molecular weight of 183.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 90040495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).