methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate

C12H12N2O5 — CID 115174350

IUPACmethyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
SMILESCOC(=O)CC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O5/c1-18-11(16)5-10(15)13-6-7-2-3-8-9(4-7)19-12(17)14-8/h2-4H,5-6H2,1H3,(H,13,15)(H,14,17)
InChIKeyOPKLZHVXYXFQTA-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.30
Rot. Bonds4

About methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate

methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate (PubChem CID 115174350) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
PubChem CID115174350
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
SMILESCOC(=O)CC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O5/c1-18-11(16)5-10(15)13-6-7-2-3-8-9(4-7)19-12(17)14-8/h2-4H,5-6H2,1H3,(H,13,15)(H,14,17)
InChIKeyOPKLZHVXYXFQTA-UHFFFAOYSA-N
XLogP0.30
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441
4-bromo-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110786482
4-(dimethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110794915
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate?
The IUPAC name of methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate (CID 115174350) is methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate is COC(=O)CC(=O)NCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate?
The InChIKey is OPKLZHVXYXFQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-11(16)5-10(15)13-6-7-2-3-8-9(4-7)19-12(17)14-8/h2-4H,5-6H2,1H3,(H,13,15)(H,14,17).
What are the key properties of methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate?
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate has a molecular weight of 264.24 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate is sourced from PubChem (CID 115174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).