5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid

C18H22FN3O4 — CID 135115467

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N(C)CCN3CCCC3)c2C(=O)O)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-21(9-10-22-7-3-4-8-22)17-15(18(23)24)16(26-20-17)12-5-6-13(19)14(11-12)25-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,23,24)
InChIKeyLVYIWYRBWMODIC-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.72
Rot. Bonds7

About 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135115467) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
PubChem CID135115467
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N(C)CCN3CCCC3)c2C(=O)O)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-21(9-10-22-7-3-4-8-22)17-15(18(23)24)16(26-20-17)12-5-6-13(19)14(11-12)25-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,23,24)
InChIKeyLVYIWYRBWMODIC-UHFFFAOYSA-N
XLogP2.72
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid
CID 135116863
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405
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
5-(4-fluoro-3-methoxyphenyl)-3-(5-methyl-6-oxo-2,5,7-triazaspiro[3.4]octan-2-yl)-1,2-oxazole-4-carboxylic acid
CID 164693593
5-(4-fluoro-3-methoxyphenyl)-3-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
CID 135091251
(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 135108537
[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 135109651
5-(4-fluoro-3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135108261
4-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carbonyl]-1-propylpiperazin-2-one
CID 135106296

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid (CID 135115467) is 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N(C)CCN3CCCC3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is LVYIWYRBWMODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-21(9-10-22-7-3-4-8-22)17-15(18(23)24)16(26-20-17)12-5-6-13(19)14(11-12)25-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,23,24).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135115467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).