methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate

C14H18N2O4 — CID 43322249

IUPACmethyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O4/c1-9(15-6-5-14(18)19-2)10-3-4-12-11(7-10)16-13(17)8-20-12/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyKODQZSCDQBBORP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.23
Rot. Bonds5

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

methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate (PubChem CID 43322249) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
PubChem CID43322249
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N2O4/c1-9(15-6-5-14(18)19-2)10-3-4-12-11(7-10)16-13(17)8-20-12/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyKODQZSCDQBBORP-UHFFFAOYSA-N
XLogP1.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate?
The IUPAC name of methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate (CID 43322249) is methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate is COC(=O)CCNC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate?
The InChIKey is KODQZSCDQBBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(15-6-5-14(18)19-2)10-3-4-12-11(7-10)16-13(17)8-20-12/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate?
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate has a molecular weight of 278.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate is sourced from PubChem (CID 43322249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).