5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid

C9H14N2O3 — CID 112713116

IUPAC5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(C)c1C(N)CO
InChIInChI=1S/C9H14N2O3/c1-5-3-7(9(13)14)11(2)8(5)6(10)4-12/h3,6,12H,4,10H2,1-2H3,(H,13,14)
InChIKeyAANWZKBUKBERIP-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.02
Rot. Bonds3

About 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid

5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid (PubChem CID 112713116) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid
PubChem CID112713116
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(C)c1C(N)CO
InChIInChI=1S/C9H14N2O3/c1-5-3-7(9(13)14)11(2)8(5)6(10)4-12/h3,6,12H,4,10H2,1-2H3,(H,13,14)
InChIKeyAANWZKBUKBERIP-UHFFFAOYSA-N
XLogP0.02
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid (CID 112713116) is 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid is Cc1cc(C(=O)O)n(C)c1C(N)CO.
What is the InChIKey of 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid?
The InChIKey is AANWZKBUKBERIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-3-7(9(13)14)11(2)8(5)6(10)4-12/h3,6,12H,4,10H2,1-2H3,(H,13,14).
What are the key properties of 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid?
5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-hydroxyethyl)-1,4-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 112713116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).