5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C14H15FN2O3 — CID 103257001

IUPAC5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(F)ccc1CCNCc1cc(C(=O)O)no1
InChIInChI=1S/C14H15FN2O3/c1-9-6-11(15)3-2-10(9)4-5-16-8-12-7-13(14(18)19)17-20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)
InChIKeyCPVNDJTXIYZJKN-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.15
Rot. Bonds6

About 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103257001) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103257001
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(F)ccc1CCNCc1cc(C(=O)O)no1
InChIInChI=1S/C14H15FN2O3/c1-9-6-11(15)3-2-10(9)4-5-16-8-12-7-13(14(18)19)17-20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)
InChIKeyCPVNDJTXIYZJKN-UHFFFAOYSA-N
XLogP2.15
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 114186501
5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
1-(4-fluoro-2-methylphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]methanamine
CID 62135129
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103243727
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
2-fluoro-4-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]phenol
CID 107685868
5-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103258761

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103257001) is 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is Cc1cc(F)ccc1CCNCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is CPVNDJTXIYZJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-9-6-11(15)3-2-10(9)4-5-16-8-12-7-13(14(18)19)17-20-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19).
What are the key properties of 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103257001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).