2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid

C13H11N3O3 — CID 155943118

IUPAC2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1oc(-c2ccccc2)nc1C#N
InChIInChI=1S/C13H11N3O3/c1-16(8-11(17)18)13-10(7-14)15-12(19-13)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H,17,18)
InChIKeyYAOLIVXDXQJVLS-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.73
Rot. Bonds4

About 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid

2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid (PubChem CID 155943118) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid
PubChem CID155943118
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1oc(-c2ccccc2)nc1C#N
InChIInChI=1S/C13H11N3O3/c1-16(8-11(17)18)13-10(7-14)15-12(19-13)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H,17,18)
InChIKeyYAOLIVXDXQJVLS-UHFFFAOYSA-N
XLogP1.73
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid (CID 155943118) is 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid is CN(CC(=O)O)c1oc(-c2ccccc2)nc1C#N.
What is the InChIKey of 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid?
The InChIKey is YAOLIVXDXQJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-16(8-11(17)18)13-10(7-14)15-12(19-13)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid?
2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid has a molecular weight of 257.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid is sourced from PubChem (CID 155943118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).