2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate

C28H24N4O8 — CID 160649759

IUPAC2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOC(=O)Cc1noc2ccccc12.NC(=O)Cc1noc2ccccc12.O=C(O)Cc1noc2ccccc12
InChIInChI=1S/C10H9NO3.C9H8N2O2.C9H7NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h2-5H,6H2,1H3;1-4H,5H2,(H2,10,12);1-4H,5H2,(H,11,12)
InChIKeyRKGNKTVYFMDDMP-UHFFFAOYSA-N
MW544.52 g/mol
LogP3.85
Rot. Bonds6

About 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate

2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 160649759) has the molecular formula C28H24N4O8 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID160649759
Molecular FormulaC28H24N4O8
Molecular Weight544.52 g/mol
Exact Mass544.16
IUPAC Name2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOC(=O)Cc1noc2ccccc12.NC(=O)Cc1noc2ccccc12.O=C(O)Cc1noc2ccccc12
InChIInChI=1S/C10H9NO3.C9H8N2O2.C9H7NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h2-5H,6H2,1H3;1-4H,5H2,(H2,10,12);1-4H,5H2,(H,11,12)
InChIKeyRKGNKTVYFMDDMP-UHFFFAOYSA-N
XLogP3.85
TPSA184.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153009
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984574
[4-(phenylcarbamoyl)phenyl]methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985206
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate (CID 160649759) is 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate is COC(=O)Cc1noc2ccccc12.NC(=O)Cc1noc2ccccc12.O=C(O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is RKGNKTVYFMDDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C9H8N2O2.C9H7NO3/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8;10-9(12)5-7-6-3-1-2-4-8(6)13-11-7;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h2-5H,6H2,1H3;1-4H,5H2,(H2,10,12);1-4H,5H2,(H,11,12).
What are the key properties of 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate?
2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 544.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 160649759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).