methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate

C13H17NO4 — CID 55025135

IUPACmethyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
SMILESCOC(=O)CN(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-14(9-12(15)17-2)8-10-4-6-11(7-5-10)13(16)18-3/h4-7H,8-9H2,1-3H3
InChIKeyBKWVWOJIEUWTAG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds5

About methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate

methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate (PubChem CID 55025135) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
PubChem CID55025135
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
SMILESCOC(=O)CN(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-14(9-12(15)17-2)8-10-4-6-11(7-5-10)13(16)18-3/h4-7H,8-9H2,1-3H3
InChIKeyBKWVWOJIEUWTAG-UHFFFAOYSA-N
XLogP1.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 60646503
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
methyl 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]acetate
CID 126761416

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate (CID 55025135) is methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate is COC(=O)CN(C)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate?
The InChIKey is BKWVWOJIEUWTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(9-12(15)17-2)8-10-4-6-11(7-5-10)13(16)18-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate?
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 55025135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).