methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate

C13H16N2O4 — CID 117008948

IUPACmethyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CN)OCC2=O)cc1
InChIInChI=1S/C13H16N2O4/c1-18-13(17)9-2-4-10(5-3-9)15-7-11(6-14)19-8-12(15)16/h2-5,11H,6-8,14H2,1H3
InChIKeyQRHXGTHLFGWNAX-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.16
Rot. Bonds3

About methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate

methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate (PubChem CID 117008948) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
PubChem CID117008948
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CN)OCC2=O)cc1
InChIInChI=1S/C13H16N2O4/c1-18-13(17)9-2-4-10(5-3-9)15-7-11(6-14)19-8-12(15)16/h2-5,11H,6-8,14H2,1H3
InChIKeyQRHXGTHLFGWNAX-UHFFFAOYSA-N
XLogP0.16
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(aminomethyl)-4-(4-propylphenyl)morpholin-3-one
CID 116838147
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
ethyl N-[[4-(4-ethylphenyl)-5-oxomorpholin-2-yl]methyl]carbamate
CID 110367743
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
6-(aminomethyl)-4-naphthalen-2-ylmorpholin-3-one
CID 116838193
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
N-[[4-(4-ethylphenyl)-5-oxomorpholin-2-yl]methyl]-4-methylbenzamide
CID 110367703
N-[[4-(4-ethylphenyl)-5-oxomorpholin-2-yl]methyl]butanamide
CID 110367688
4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzamide
CID 175803957
6-(aminomethyl)-4-(2-methoxy-4,5-dimethylphenyl)morpholin-3-one
CID 116838151

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate (CID 117008948) is methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate is COC(=O)c1ccc(N2CC(CN)OCC2=O)cc1.
What is the InChIKey of methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate?
The InChIKey is QRHXGTHLFGWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-13(17)9-2-4-10(5-3-9)15-7-11(6-14)19-8-12(15)16/h2-5,11H,6-8,14H2,1H3.
What are the key properties of methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate?
methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate is sourced from PubChem (CID 117008948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).