4-(pyrrol-1-ylamino)butanoic acid

C8H12N2O2 — CID 69472810

IUPAC4-(pyrrol-1-ylamino)butanoic acid
SMILESO=C(O)CCCNn1cccc1
InChIInChI=1S/C8H12N2O2/c11-8(12)4-3-5-9-10-6-1-2-7-10/h1-2,6-7,9H,3-5H2,(H,11,12)
InChIKeyJPJLASKZCQEXKA-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.90
Rot. Bonds5

About 4-(pyrrol-1-ylamino)butanoic acid

4-(pyrrol-1-ylamino)butanoic acid (PubChem CID 69472810) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(pyrrol-1-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(pyrrol-1-ylamino)butanoic acid
PubChem CID69472810
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-(pyrrol-1-ylamino)butanoic acid
SMILESO=C(O)CCCNn1cccc1
InChIInChI=1S/C8H12N2O2/c11-8(12)4-3-5-9-10-6-1-2-7-10/h1-2,6-7,9H,3-5H2,(H,11,12)
InChIKeyJPJLASKZCQEXKA-UHFFFAOYSA-N
XLogP0.90
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.90
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 4-(pyrrol-1-ylamino)butanoic acid?
The IUPAC name of 4-(pyrrol-1-ylamino)butanoic acid (CID 69472810) is 4-(pyrrol-1-ylamino)butanoic acid.
What is the SMILES notation for 4-(pyrrol-1-ylamino)butanoic acid?
The canonical SMILES for 4-(pyrrol-1-ylamino)butanoic acid is O=C(O)CCCNn1cccc1.
What is the InChIKey of 4-(pyrrol-1-ylamino)butanoic acid?
The InChIKey is JPJLASKZCQEXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-8(12)4-3-5-9-10-6-1-2-7-10/h1-2,6-7,9H,3-5H2,(H,11,12).
What are the key properties of 4-(pyrrol-1-ylamino)butanoic acid?
4-(pyrrol-1-ylamino)butanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrol-1-ylamino)butanoic acid is sourced from PubChem (CID 69472810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).