5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid

C17H21FN2O5 — CID 135109070

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCCC(C)(C)OC)c2C(=O)O)ccc1F
InChIInChI=1S/C17H21FN2O5/c1-17(2,24-4)7-8-19-15-13(16(21)22)14(25-20-15)10-5-6-11(18)12(9-10)23-3/h5-6,9H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQEMDDPXSKMKWAQ-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.41
Rot. Bonds8

About 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135109070) has the molecular formula C17H21FN2O5 and a molecular weight of 352.36 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
PubChem CID135109070
Molecular FormulaC17H21FN2O5
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCCC(C)(C)OC)c2C(=O)O)ccc1F
InChIInChI=1S/C17H21FN2O5/c1-17(2,24-4)7-8-19-15-13(16(21)22)14(25-20-15)10-5-6-11(18)12(9-10)23-3/h5-6,9H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQEMDDPXSKMKWAQ-UHFFFAOYSA-N
XLogP3.41
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
CID 162625834
5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
CID 135091251
5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid
CID 163306805
5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135107641
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 162630892
3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135108261
5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916444
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135091351
3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
CID 135117414

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid (CID 135109070) is 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NCCC(C)(C)OC)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is QEMDDPXSKMKWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5/c1-17(2,24-4)7-8-19-15-13(16(21)22)14(25-20-15)10-5-6-11(18)12(9-10)23-3/h5-6,9H,7-8H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 352.36 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135109070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).