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

C13H13NO5 — CID 15035901

IUPACmethyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H13NO5/c1-18-13(17)5-3-10(15)8-2-4-11-9(6-8)14-12(16)7-19-11/h2,4,6H,3,5,7H2,1H3,(H,14,16)
InChIKeyYECCDOSJUKSCMO-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.15
Rot. Bonds4

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

methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate (PubChem CID 15035901) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
PubChem CID15035901
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H13NO5/c1-18-13(17)5-3-10(15)8-2-4-11-9(6-8)14-12(16)7-19-11/h2,4,6H,3,5,7H2,1H3,(H,14,16)
InChIKeyYECCDOSJUKSCMO-UHFFFAOYSA-N
XLogP1.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-(3-methoxyphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110345004
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
CID 82033923
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The IUPAC name of methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate (CID 15035901) is methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate is COC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The InChIKey is YECCDOSJUKSCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-18-13(17)5-3-10(15)8-2-4-11-9(6-8)14-12(16)7-19-11/h2,4,6H,3,5,7H2,1H3,(H,14,16).
What are the key properties of methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate has a molecular weight of 263.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 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)butanoate is sourced from PubChem (CID 15035901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).