4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid

C14H15NO4 — CID 116871995

IUPAC4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid
SMILESO=C(O)CCCC1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C14H15NO4/c16-13(17)2-1-5-14(7-18-8-14)10-3-4-11-12(6-10)19-9-15-11/h3-4,6,9H,1-2,5,7-8H2,(H,16,17)
InChIKeyRETLTZZVHKNBGE-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.35
Rot. Bonds5

About 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid

4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid (PubChem CID 116871995) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid
PubChem CID116871995
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid
SMILESO=C(O)CCCC1(c2ccc3ncoc3c2)COC1
InChIInChI=1S/C14H15NO4/c16-13(17)2-1-5-14(7-18-8-14)10-3-4-11-12(6-10)19-9-15-11/h3-4,6,9H,1-2,5,7-8H2,(H,16,17)
InChIKeyRETLTZZVHKNBGE-UHFFFAOYSA-N
XLogP2.35
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic 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 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid (CID 116871995) is 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid is O=C(O)CCCC1(c2ccc3ncoc3c2)COC1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid?
The InChIKey is RETLTZZVHKNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(17)2-1-5-14(7-18-8-14)10-3-4-11-12(6-10)19-9-15-11/h3-4,6,9H,1-2,5,7-8H2,(H,16,17).
What are the key properties of 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid?
4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid is sourced from PubChem (CID 116871995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).