2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid

C14H16FN3O3 — CID 82167709

IUPAC2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C14H16FN3O3/c1-9(13(19)20)17-4-6-18(7-5-17)14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyGVMAVYDQMUFCOM-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid

2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 82167709) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
PubChem CID82167709
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C14H16FN3O3/c1-9(13(19)20)17-4-6-18(7-5-17)14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyGVMAVYDQMUFCOM-UHFFFAOYSA-N
XLogP1.56
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid (CID 82167709) is 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is GVMAVYDQMUFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9(13(19)20)17-4-6-18(7-5-17)14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3,(H,19,20).
What are the key properties of 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid?
2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).