5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

C17H19FN2O6 — CID 135091351

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCC(O)(CO)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C17H19FN2O6/c1-25-12-8-10(2-3-11(12)18)14-13(16(22)23)15(19-26-14)20-6-4-17(24,9-21)5-7-20/h2-3,8,21,24H,4-7,9H2,1H3,(H,22,23)
InChIKeySMTMFATYPPNQHY-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.51
Rot. Bonds5

About 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 135091351) has the molecular formula C17H19FN2O6 and a molecular weight of 366.35 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID135091351
Molecular FormulaC17H19FN2O6
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCC(O)(CO)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C17H19FN2O6/c1-25-12-8-10(2-3-11(12)18)14-13(16(22)23)15(19-26-14)20-6-4-17(24,9-21)5-7-20/h2-3,8,21,24H,4-7,9H2,1H3,(H,22,23)
InChIKeySMTMFATYPPNQHY-UHFFFAOYSA-N
XLogP1.51
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (CID 135091351) is 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N3CCC(O)(CO)CC3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is SMTMFATYPPNQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6/c1-25-12-8-10(2-3-11(12)18)14-13(16(22)23)15(19-26-14)20-6-4-17(24,9-21)5-7-20/h2-3,8,21,24H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135091351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).