1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid

C7H9NO4 — CID 154274717

IUPAC1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCOC(=O)N1CC=C(C(=O)O)C1
InChIInChI=1S/C7H9NO4/c1-12-7(11)8-3-2-5(4-8)6(9)10/h2H,3-4H2,1H3,(H,9,10)
InChIKeyXSOFQSXSWSGGAS-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.08
Rot. Bonds1

About 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid

1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 154274717) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID154274717
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCOC(=O)N1CC=C(C(=O)O)C1
InChIInChI=1S/C7H9NO4/c1-12-7(11)8-3-2-5(4-8)6(9)10/h2H,3-4H2,1H3,(H,9,10)
InChIKeyXSOFQSXSWSGGAS-UHFFFAOYSA-N
XLogP0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-2,5-dihydropyrrole-3-carboxylic acid
CID 15125940
1-(Ethoxycarbonyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
CID 10726658
1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 125506598
2,5-Dioxo-1-propylpyrrole-3-carboxylic acid
CID 176472528
methyl 5-oxo-1-propyl-2H-pyrrole-3-carboxylate
CID 15857420
2,5-Dihydropyrrole-1,3-dicarboxylic acid
CID 18463030
3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
CID 22170126
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
2-[(3-Methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
CID 57269389
1-O-ethyl 3-O-methyl 2,5-dihydropyrrole-1,3-dicarboxylate
CID 60051107
2-Methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 62675718
1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
CID 70186539

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 154274717) is 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid is COC(=O)N1CC=C(C(=O)O)C1.
What is the InChIKey of 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is XSOFQSXSWSGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-12-7(11)8-3-2-5(4-8)6(9)10/h2H,3-4H2,1H3,(H,9,10).
What are the key properties of 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid?
1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 154274717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).