3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide

C12H12N2O4 — CID 115176424

IUPAC3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
SMILESCC(=O)CC(=O)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O4/c1-7(15)4-11(16)13-6-8-2-3-10-9(5-8)14-12(17)18-10/h2-3,5H,4,6H2,1H3,(H,13,16)(H,14,17)
InChIKeyPKQGAXIMJQMBDM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.72
Rot. Bonds4

About 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide

3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide (PubChem CID 115176424) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
PubChem CID115176424
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
SMILESCC(=O)CC(=O)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O4/c1-7(15)4-11(16)13-6-8-2-3-10-9(5-8)14-12(17)18-10/h2-3,5H,4,6H2,1H3,(H,13,16)(H,14,17)
InChIKeyPKQGAXIMJQMBDM-UHFFFAOYSA-N
XLogP0.72
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
N-benzyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773952
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110786718
N-[(3-methylphenyl)methyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 110390393
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
3,4-dichloro-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]benzamide
CID 110786732
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide?
The IUPAC name of 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide (CID 115176424) is 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide.
What is the SMILES notation for 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide?
The canonical SMILES for 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide is CC(=O)CC(=O)NCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide?
The InChIKey is PKQGAXIMJQMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(15)4-11(16)13-6-8-2-3-10-9(5-8)14-12(17)18-10/h2-3,5H,4,6H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide?
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide has a molecular weight of 248.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide is sourced from PubChem (CID 115176424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).