2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid

C13H13NO3 — CID 105489080

IUPAC2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2onc(C3CC3)c2c1
InChIInChI=1S/C13H13NO3/c1-7(13(15)16)9-4-5-11-10(6-9)12(14-17-11)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16)
InChIKeyJGIWVJFWAWAAPK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.89
Rot. Bonds3

About 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid

2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid (PubChem CID 105489080) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid
PubChem CID105489080
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2onc(C3CC3)c2c1
InChIInChI=1S/C13H13NO3/c1-7(13(15)16)9-4-5-11-10(6-9)12(14-17-11)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16)
InChIKeyJGIWVJFWAWAAPK-UHFFFAOYSA-N
XLogP2.89
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid (CID 105489080) is 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid is CC(C(=O)O)c1ccc2onc(C3CC3)c2c1.
What is the InChIKey of 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid?
The InChIKey is JGIWVJFWAWAAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7(13(15)16)9-4-5-11-10(6-9)12(14-17-11)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid?
2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 105489080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).