1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid

C9H12N2O5 — CID 123699979

IUPAC1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid
SMILESCOc1c(C(=O)O)cn(CCN)c1C(=O)O
InChIInChI=1S/C9H12N2O5/c1-16-7-5(8(12)13)4-11(3-2-10)6(7)9(14)15/h4H,2-3,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyHWTQONRLLBFETK-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.15
Rot. Bonds5

About 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid

1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid (PubChem CID 123699979) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid
PubChem CID123699979
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid
SMILESCOc1c(C(=O)O)cn(CCN)c1C(=O)O
InChIInChI=1S/C9H12N2O5/c1-16-7-5(8(12)13)4-11(3-2-10)6(7)9(14)15/h4H,2-3,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyHWTQONRLLBFETK-UHFFFAOYSA-N
XLogP-0.15
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid (CID 123699979) is 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid is COc1c(C(=O)O)cn(CCN)c1C(=O)O.
What is the InChIKey of 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid?
The InChIKey is HWTQONRLLBFETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-16-7-5(8(12)13)4-11(3-2-10)6(7)9(14)15/h4H,2-3,10H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid?
1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-methoxypyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 123699979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).