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

C15H17FN2O3 — CID 82167824

IUPAC3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C15H17FN2O3/c16-11-1-2-13-12(9-11)17-15(21-13)10-3-6-18(7-4-10)8-5-14(19)20/h1-2,9-10H,3-8H2,(H,19,20)
InChIKeyYLJXFCXGJNTVQB-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.62
Rot. Bonds4

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

3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid (PubChem CID 82167824) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
PubChem CID82167824
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2nc3cc(F)ccc3o2)CC1
InChIInChI=1S/C15H17FN2O3/c16-11-1-2-13-12(9-11)17-15(21-13)10-3-6-18(7-4-10)8-5-14(19)20/h1-2,9-10H,3-8H2,(H,19,20)
InChIKeyYLJXFCXGJNTVQB-UHFFFAOYSA-N
XLogP2.62
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperidin-1-yl]propanoic acid
CID 82310169
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]ethanamine
CID 82167785
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 56525206
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 122075730
3-(5-fluoro-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 66032790
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
2-cyclohexyl-1,3-benzoxazole-5-carboxylic acid
CID 28752317
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 46424661
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 94380549
2-[1-(2-cyclopropyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 176515559

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid (CID 82167824) is 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2nc3cc(F)ccc3o2)CC1.
What is the InChIKey of 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid?
The InChIKey is YLJXFCXGJNTVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-11-1-2-13-12(9-11)17-15(21-13)10-3-6-18(7-4-10)8-5-14(19)20/h1-2,9-10H,3-8H2,(H,19,20).
What are the key properties of 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid?
3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 82167824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).