4-(1,3-benzoxazol-5-yl)butanoic acid

C11H11NO3 — CID 82492001

IUPAC4-(1,3-benzoxazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2ocnc2c1
InChIInChI=1S/C11H11NO3/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h4-7H,1-3H2,(H,13,14)
InChIKeyXBQNADANMONBFH-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.24
Rot. Bonds4

About 4-(1,3-benzoxazol-5-yl)butanoic acid

4-(1,3-benzoxazol-5-yl)butanoic acid (PubChem CID 82492001) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-5-yl)butanoic acid
PubChem CID82492001
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-(1,3-benzoxazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2ocnc2c1
InChIInChI=1S/C11H11NO3/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h4-7H,1-3H2,(H,13,14)
InChIKeyXBQNADANMONBFH-UHFFFAOYSA-N
XLogP2.24
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzoxazol-5-yl)-N-methylpropan-1-amine
CID 82490943
methyl N-[2-(1,3-benzoxazol-5-yl)ethyl]carbamate
CID 110707385
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
2-(1,3-benzoxazol-5-yl)-N-cyclopentylacetamide
CID 162432742
4-(2-methyl-1-benzofuran-5-yl)butanoic acid
CID 83888027
4-[4-(1,3-benzoxazol-5-yl)phenyl]-N-pyridin-3-ylbutanamide
CID 138674485
N-[2-(1,3-benzoxazol-5-yl)ethyl]adamantane-1-carboxamide
CID 110707389
5-(1,3-benzoxazol-6-ylamino)pentanoic acid
CID 115218897
N-[2-(1,3-benzoxazol-5-yl)ethyl]-3-fluorobenzamide
CID 110707351
N-[2-(1,3-benzoxazol-5-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110707405
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
2-(1,3-benzoxazol-5-yl)-1-piperazin-1-ylethanone
CID 82497853

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-5-yl)butanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-5-yl)butanoic acid (CID 82492001) is 4-(1,3-benzoxazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-5-yl)butanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-5-yl)butanoic acid is O=C(O)CCCc1ccc2ocnc2c1.
What is the InChIKey of 4-(1,3-benzoxazol-5-yl)butanoic acid?
The InChIKey is XBQNADANMONBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11(14)3-1-2-8-4-5-10-9(6-8)12-7-15-10/h4-7H,1-3H2,(H,13,14).
What are the key properties of 4-(1,3-benzoxazol-5-yl)butanoic acid?
4-(1,3-benzoxazol-5-yl)butanoic acid has a molecular weight of 205.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-5-yl)butanoic acid is sourced from PubChem (CID 82492001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).