1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

C11H16N2O3 — CID 79103342

IUPAC1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCCCNC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C11H16N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h4,6-7H,2-3,5,8H2,1H3,(H,12,14)(H,15,16)
InChIKeyQQQYOHZDHVKJFE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds6

About 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 79103342) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID79103342
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCCCCNC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C11H16N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h4,6-7H,2-3,5,8H2,1H3,(H,12,14)(H,15,16)
InChIKeyQQQYOHZDHVKJFE-UHFFFAOYSA-N
XLogP1.10
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (CID 79103342) is 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is CCCCNC(=O)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is QQQYOHZDHVKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-3-5-12-10(14)8-13-6-4-9(7-13)11(15)16/h4,6-7H,2-3,5,8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).