3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid

C13H13NO3 — CID 117333889

IUPAC3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc2oncc12)C1CC1
InChIInChI=1S/C13H13NO3/c15-13(16)6-10(8-4-5-8)9-2-1-3-12-11(9)7-14-17-12/h1-3,7-8,10H,4-6H2,(H,15,16)
InChIKeyRDYUWRWRDIEWID-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.80
Rot. Bonds4

About 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid

3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid (PubChem CID 117333889) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid
PubChem CID117333889
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc2oncc12)C1CC1
InChIInChI=1S/C13H13NO3/c15-13(16)6-10(8-4-5-8)9-2-1-3-12-11(9)7-14-17-12/h1-3,7-8,10H,4-6H2,(H,15,16)
InChIKeyRDYUWRWRDIEWID-UHFFFAOYSA-N
XLogP2.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-7-yl)propanoic acid
CID 117364713
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117373932
3-[2-(1,3-benzoxazol-2-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117492322
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-cyclopropyl-3-[2-(1,3-oxazol-2-yl)phenyl]propanoic acid
CID 117396219
3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
3-(2-cyclobutyloxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117469192
3-cyclopropyl-3-[2-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117107758
3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
CID 117436283
3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117490730
3-cyclopropyl-3-(2-oxo-1,3-dihydroindol-7-yl)propanoic acid
CID 117364721

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid (CID 117333889) is 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1cccc2oncc12)C1CC1.
What is the InChIKey of 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid?
The InChIKey is RDYUWRWRDIEWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(16)6-10(8-4-5-8)9-2-1-3-12-11(9)7-14-17-12/h1-3,7-8,10H,4-6H2,(H,15,16).
What are the key properties of 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid?
3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-4-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117333889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).