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

C19H24FN3O5 — CID 135091251

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCCN3CCC(CO)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H24FN3O5/c1-27-15-10-13(2-3-14(15)20)17-16(19(25)26)18(22-28-17)21-6-9-23-7-4-12(11-24)5-8-23/h2-3,10,12,24H,4-9,11H2,1H3,(H,21,22)(H,25,26)
InChIKeyWLPOSONVCIJXHS-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.30
Rot. Bonds8

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

5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135091251) has the molecular formula C19H24FN3O5 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID135091251
Molecular FormulaC19H24FN3O5
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCCN3CCC(CO)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H24FN3O5/c1-27-15-10-13(2-3-14(15)20)17-16(19(25)26)18(22-28-17)21-6-9-23-7-4-12(11-24)5-8-23/h2-3,10,12,24H,4-9,11H2,1H3,(H,21,22)(H,25,26)
InChIKeyWLPOSONVCIJXHS-UHFFFAOYSA-N
XLogP2.30
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.30
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-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid (CID 135091251) is 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NCCN3CCC(CO)CC3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is WLPOSONVCIJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5/c1-27-15-10-13(2-3-14(15)20)17-16(19(25)26)18(22-28-17)21-6-9-23-7-4-12(11-24)5-8-23/h2-3,10,12,24H,4-9,11H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 2.30, 8 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-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135091251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).