2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid

C14H12FN3O3 — CID 79269993

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FN3O3/c1-2-7-18(9-13(19)20)8-12-16-14(17-21-12)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,19,20)
InChIKeyLAIMFRABRYVRFK-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.40
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid (PubChem CID 79269993) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
PubChem CID79269993
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C14H12FN3O3/c1-2-7-18(9-13(19)20)8-12-16-14(17-21-12)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,19,20)
InChIKeyLAIMFRABRYVRFK-UHFFFAOYSA-N
XLogP1.40
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2-oxazol-5-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79274415
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43241511
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 79284633
2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
CID 167899340
3-(4-fluorophenyl)-1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6462162
4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915259
2-[2-(dimethylamino)ethyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 107425703
3-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100548168
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79270004
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 61010785
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 6473072

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid (CID 79269993) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
The InChIKey is LAIMFRABRYVRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-2-7-18(9-13(19)20)8-12-16-14(17-21-12)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,19,20).
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid has a molecular weight of 289.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).