5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid

C19H23FN2O5 — CID 135116863

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N(C)CCCC3CCCO3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H23FN2O5/c1-22(9-3-5-13-6-4-10-26-13)18-16(19(23)24)17(27-21-18)12-7-8-14(20)15(11-12)25-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,23,24)
InChIKeyQHVCXQCBCKCASZ-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.58
Rot. Bonds8

About 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid

5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135116863) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid
PubChem CID135116863
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N(C)CCCC3CCCO3)c2C(=O)O)ccc1F
InChIInChI=1S/C19H23FN2O5/c1-22(9-3-5-13-6-4-10-26-13)18-16(19(23)24)17(27-21-18)12-7-8-14(20)15(11-12)25-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,23,24)
InChIKeyQHVCXQCBCKCASZ-UHFFFAOYSA-N
XLogP3.58
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.58
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
[2-(aminomethyl)morpholin-4-yl]-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 135119760
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-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(morpholin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 135097884
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
CID 135107726
[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 135109651
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(3R,4S)-3-methoxyoxan-4-yl]-1,2-oxazole-4-carboxamide
CID 135116362
5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135091351

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid (CID 135116863) is 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N(C)CCCC3CCCO3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is QHVCXQCBCKCASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-22(9-3-5-13-6-4-10-26-13)18-16(19(23)24)17(27-21-18)12-7-8-14(20)15(11-12)25-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,23,24).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[methyl-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 3.58, 8 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-[3-(oxolan-2-yl)propyl]amino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135116863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).