1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate

C18H19NO7 — CID 75391719

IUPAC1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)CCC1
InChIInChI=1S/C18H19NO7/c1-2-24-16(22)18(6-3-7-18)17(23)26-9-13(20)11-4-5-14-12(8-11)19-15(21)10-25-14/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,21)
InChIKeyHMYPEMHZEQQRGI-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.48
Rot. Bonds6

About 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate

1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate (PubChem CID 75391719) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
PubChem CID75391719
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)CCC1
InChIInChI=1S/C18H19NO7/c1-2-24-16(22)18(6-3-7-18)17(23)26-9-13(20)11-4-5-14-12(8-11)19-15(21)10-25-14/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,21)
InChIKeyHMYPEMHZEQQRGI-UHFFFAOYSA-N
XLogP1.48
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethoxyphenyl)acetate
CID 22830641
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate?
The IUPAC name of 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate (CID 75391719) is 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate?
The canonical SMILES for 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)CCC1.
What is the InChIKey of 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate?
The InChIKey is HMYPEMHZEQQRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-2-24-16(22)18(6-3-7-18)17(23)26-9-13(20)11-4-5-14-12(8-11)19-15(21)10-25-14/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,21).
What are the key properties of 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate?
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 75391719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).