(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate

C16H12N2O4 — CID 7502856

IUPAC(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C16H12N2O4/c17-14(19)9-21-16(20)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,19)
InChIKeyGKUSMAZLFFQUOB-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.14
Rot. Bonds4

About (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate

(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 7502856) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID7502856
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C16H12N2O4/c17-14(19)9-21-16(20)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,19)
InChIKeyGKUSMAZLFFQUOB-UHFFFAOYSA-N
XLogP2.14
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Phenyl-benzo[c]isoxazole-5-carboxylic acid
CID 644438
3-Phenyl-2,1-benzoxazole-5-carbaldehyde
CID 738010
3-(3,5-Dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168294215
5-(2-Methyl-1,3-dioxolan-2-yl)-3-phenyl-2,1-benzoxazole
CID 649710
3-(3-Fluorophenyl)-5-(2-methyl-1,3-dioxolan-2-yl)-2,1-benzoxazole
CID 4522027
[2-(Carbamoylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503197
(1-Amino-1-oxopropan-2-yl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16299694
3-(4-Benzamidophenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168269590
3-(4-Phenoxyphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168281033
3-(4-Benzylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168281447
3-(3-Methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168282264
3-(3-Phenylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168282587

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 7502856) is (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate is NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is GKUSMAZLFFQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-14(19)9-21-16(20)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,19).
What are the key properties of (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate?
(2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 7502856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).