methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate

C14H16N2O5 — CID 110738387

IUPACmethyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-7-9-2-3-11-10(6-9)16-13(18)8-21-11/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyZQSLSFKMYFGZGZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate

methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate (PubChem CID 110738387) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
PubChem CID110738387
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-7-9-2-3-11-10(6-9)16-13(18)8-21-11/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyZQSLSFKMYFGZGZ-UHFFFAOYSA-N
XLogP0.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 59802642
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]acetamide
CID 59802846

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate (CID 110738387) is methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate is COC(=O)CCC(=O)NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate?
The InChIKey is ZQSLSFKMYFGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-14(19)5-4-12(17)15-7-9-2-3-11-10(6-9)16-13(18)8-21-11/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate?
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate has a molecular weight of 292.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate is sourced from PubChem (CID 110738387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).