methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate

C13H15NO4 — CID 116964414

IUPACmethyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-3-9(13(16)17-2)8-4-5-11-10(6-8)14-12(15)7-18-11/h4-6,9H,3,7H2,1-2H3,(H,14,15)
InChIKeyDVZNMQMXYMEXGE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate

methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate (PubChem CID 116964414) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
PubChem CID116964414
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-3-9(13(16)17-2)8-4-5-11-10(6-8)14-12(15)7-18-11/h4-6,9H,3,7H2,1-2H3,(H,14,15)
InChIKeyDVZNMQMXYMEXGE-UHFFFAOYSA-N
XLogP1.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The IUPAC name of methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate (CID 116964414) is methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate.
What is the SMILES notation for methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The canonical SMILES for methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate is CCC(C(=O)OC)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
The InChIKey is DVZNMQMXYMEXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-9(13(16)17-2)8-4-5-11-10(6-8)14-12(15)7-18-11/h4-6,9H,3,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate?
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate has a molecular weight of 249.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate is sourced from PubChem (CID 116964414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).