5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid

C19H25FN2O5 — CID 162625834

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NC(C)CCCC(C)(C)O)c2C(=O)O)ccc1F
InChIInChI=1S/C19H25FN2O5/c1-11(6-5-9-19(2,3)25)21-17-15(18(23)24)16(27-22-17)12-7-8-13(20)14(10-12)26-4/h7-8,10-11,25H,5-6,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyQUQIRGGWDYBAED-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.93
Rot. Bonds9

About 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid (PubChem CID 162625834) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
PubChem CID162625834
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NC(C)CCCC(C)(C)O)c2C(=O)O)ccc1F
InChIInChI=1S/C19H25FN2O5/c1-11(6-5-9-19(2,3)25)21-17-15(18(23)24)16(27-22-17)12-7-8-13(20)14(10-12)26-4/h7-8,10-11,25H,5-6,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyQUQIRGGWDYBAED-UHFFFAOYSA-N
XLogP3.93
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid (CID 162625834) is 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NC(C)CCCC(C)(C)O)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is QUQIRGGWDYBAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5/c1-11(6-5-9-19(2,3)25)21-17-15(18(23)24)16(27-22-17)12-7-8-13(20)14(10-12)26-4/h7-8,10-11,25H,5-6,9H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 162625834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).