2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid

C15H13ClN2O3 — CID 79270207

IUPAC2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN2O3/c1-2-6-18(9-14(19)20)8-13-10-21-15(17-13)11-4-3-5-12(16)7-11/h1,3-5,7,10H,6,8-9H2,(H,19,20)
InChIKeyHUHILKYVLWMTNJ-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.51
Rot. Bonds6

About 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid

2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid (PubChem CID 79270207) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
PubChem CID79270207
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN2O3/c1-2-6-18(9-14(19)20)8-13-10-21-15(17-13)11-4-3-5-12(16)7-11/h1,3-5,7,10H,6,8-9H2,(H,19,20)
InChIKeyHUHILKYVLWMTNJ-UHFFFAOYSA-N
XLogP2.51
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79272513
2-[(2-amino-2-oxoethyl)-[(2-phenyl-1,3-oxazol-4-yl)methyl]amino]acetic acid
CID 107440765
2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-enylamino]acetic acid
CID 79269730
(2S,3aR,7aS)-1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143999
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxylic acid
CID 62060574
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-methylamino]propan-1-ol
CID 115772256
2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 79284633
4-[[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-propylamino]methyl]benzonitrile
CID 55739614
3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115084368
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
2-(3-chlorophenyl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 43348646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid (CID 79270207) is 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1coc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
The InChIKey is HUHILKYVLWMTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-6-18(9-14(19)20)8-13-10-21-15(17-13)11-4-3-5-12(16)7-11/h1,3-5,7,10H,6,8-9H2,(H,19,20).
What are the key properties of 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid?
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid has a molecular weight of 304.73 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).