3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid

C17H23FN2O5 — CID 156505736

IUPAC3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid
SMILESCOC(=O)CC1(O)CCN(c2ccc(NCCC(=O)O)cc2F)CC1
InChIInChI=1S/C17H23FN2O5/c1-25-16(23)11-17(24)5-8-20(9-6-17)14-3-2-12(10-13(14)18)19-7-4-15(21)22/h2-3,10,19,24H,4-9,11H2,1H3,(H,21,22)
InChIKeyPAMDNGMHYSHQRL-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.61
Rot. Bonds7

About 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid

3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid (PubChem CID 156505736) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid
PubChem CID156505736
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid
SMILESCOC(=O)CC1(O)CCN(c2ccc(NCCC(=O)O)cc2F)CC1
InChIInChI=1S/C17H23FN2O5/c1-25-16(23)11-17(24)5-8-20(9-6-17)14-3-2-12(10-13(14)18)19-7-4-15(21)22/h2-3,10,19,24H,4-9,11H2,1H3,(H,21,22)
InChIKeyPAMDNGMHYSHQRL-UHFFFAOYSA-N
XLogP1.61
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid (CID 156505736) is 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid is COC(=O)CC1(O)CCN(c2ccc(NCCC(=O)O)cc2F)CC1.
What is the InChIKey of 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid?
The InChIKey is PAMDNGMHYSHQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-25-16(23)11-17(24)5-8-20(9-6-17)14-3-2-12(10-13(14)18)19-7-4-15(21)22/h2-3,10,19,24H,4-9,11H2,1H3,(H,21,22).
What are the key properties of 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid?
3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid has a molecular weight of 354.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid is sourced from PubChem (CID 156505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).