methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate

C14H15NO4 — CID 116990928

IUPACmethyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C2Oc3ccccc3NC2=O)CCC1
InChIInChI=1S/C14H15NO4/c1-18-13(17)14(7-4-8-14)11-12(16)15-9-5-2-3-6-10(9)19-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16)
InChIKeyAZLFOMJISJQWNM-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.73
Rot. Bonds2

About methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate

methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate (PubChem CID 116990928) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
PubChem CID116990928
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C2Oc3ccccc3NC2=O)CCC1
InChIInChI=1S/C14H15NO4/c1-18-13(17)14(7-4-8-14)11-12(16)15-9-5-2-3-6-10(9)19-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16)
InChIKeyAZLFOMJISJQWNM-UHFFFAOYSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carbonitrile
CID 116990923
[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
CID 142799266
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063
methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate
CID 101230926
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481050
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate (CID 116990928) is methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate is COC(=O)C1(C2Oc3ccccc3NC2=O)CCC1.
What is the InChIKey of methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate?
The InChIKey is AZLFOMJISJQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(17)14(7-4-8-14)11-12(16)15-9-5-2-3-6-10(9)19-11/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16).
What are the key properties of methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate?
methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-oxo-4H-1,4-benzoxazin-2-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116990928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).