2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid

C11H15NO3 — CID 116875211

IUPAC2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(c2ccc[nH]2)COC1
InChIInChI=1S/C11H15NO3/c1-2-8(10(13)14)11(6-15-7-11)9-4-3-5-12-9/h3-5,8,12H,2,6-7H2,1H3,(H,13,14)
InChIKeyZTKUORDTQMBWAR-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.39
Rot. Bonds4

About 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid

2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid (PubChem CID 116875211) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid
PubChem CID116875211
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(c2ccc[nH]2)COC1
InChIInChI=1S/C11H15NO3/c1-2-8(10(13)14)11(6-15-7-11)9-4-3-5-12-9/h3-5,8,12H,2,6-7H2,1H3,(H,13,14)
InChIKeyZTKUORDTQMBWAR-UHFFFAOYSA-N
XLogP1.39
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid?
The IUPAC name of 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid (CID 116875211) is 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid.
What is the SMILES notation for 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid?
The canonical SMILES for 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid is CCC(C(=O)O)C1(c2ccc[nH]2)COC1.
What is the InChIKey of 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid?
The InChIKey is ZTKUORDTQMBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-8(10(13)14)11(6-15-7-11)9-4-3-5-12-9/h3-5,8,12H,2,6-7H2,1H3,(H,13,14).
What are the key properties of 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid?
2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid is sourced from PubChem (CID 116875211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).