methyl 3-(3-oxomorpholin-4-yl)benzoate

C12H13NO4 — CID 165482126

IUPACmethyl 3-(3-oxomorpholin-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCOCC2=O)c1
InChIInChI=1S/C12H13NO4/c1-16-12(15)9-3-2-4-10(7-9)13-5-6-17-8-11(13)14/h2-4,7H,5-6,8H2,1H3
InChIKeyPJEQMMPLLUCFFV-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.84
Rot. Bonds2

About methyl 3-(3-oxomorpholin-4-yl)benzoate

methyl 3-(3-oxomorpholin-4-yl)benzoate (PubChem CID 165482126) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-(3-oxomorpholin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-oxomorpholin-4-yl)benzoate
PubChem CID165482126
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-(3-oxomorpholin-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCOCC2=O)c1
InChIInChI=1S/C12H13NO4/c1-16-12(15)9-3-2-4-10(7-9)13-5-6-17-8-11(13)14/h2-4,7H,5-6,8H2,1H3
InChIKeyPJEQMMPLLUCFFV-UHFFFAOYSA-N
XLogP0.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-morpholin-4-ylpropyl] 3-(3-oxomorpholin-4-yl)benzoate
CID 167909828
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone
CID 100991495
methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
CID 142835055
4-[3-(2-methylprop-2-enoxy)phenyl]morpholin-3-one
CID 165482189
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
5-(3-oxomorpholin-4-yl)benzene-1,3-dicarboxamide
CID 165482135
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
methyl 2-amino-5-(3-oxomorpholin-4-yl)pyridine-3-carboxylate
CID 91756600
7,16-diphenyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 12887277
2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756333
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxomorpholin-4-yl)benzoate?
The IUPAC name of methyl 3-(3-oxomorpholin-4-yl)benzoate (CID 165482126) is methyl 3-(3-oxomorpholin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(3-oxomorpholin-4-yl)benzoate?
The canonical SMILES for methyl 3-(3-oxomorpholin-4-yl)benzoate is COC(=O)c1cccc(N2CCOCC2=O)c1.
What is the InChIKey of methyl 3-(3-oxomorpholin-4-yl)benzoate?
The InChIKey is PJEQMMPLLUCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-12(15)9-3-2-4-10(7-9)13-5-6-17-8-11(13)14/h2-4,7H,5-6,8H2,1H3.
What are the key properties of methyl 3-(3-oxomorpholin-4-yl)benzoate?
methyl 3-(3-oxomorpholin-4-yl)benzoate has a molecular weight of 235.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxomorpholin-4-yl)benzoate is sourced from PubChem (CID 165482126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).