methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate

C14H17NO5 — CID 14334484

IUPACmethyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cccc(CC(NC(C)=O)C(=O)OC)c1
InChIInChI=1S/C14H17NO5/c1-9(16)15-12(14(18)20-3)8-10-5-4-6-11(7-10)13(17)19-2/h4-7,12H,8H2,1-3H3,(H,15,16)
InChIKeyTYCQOFPEJUFZJU-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.69
Rot. Bonds5

About methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate

methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate (PubChem CID 14334484) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
PubChem CID14334484
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)c1cccc(CC(NC(C)=O)C(=O)OC)c1
InChIInChI=1S/C14H17NO5/c1-9(16)15-12(14(18)20-3)8-10-5-4-6-11(7-10)13(17)19-2/h4-7,12H,8H2,1-3H3,(H,15,16)
InChIKeyTYCQOFPEJUFZJU-UHFFFAOYSA-N
XLogP0.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
CID 57387744
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate (CID 14334484) is methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate is COC(=O)c1cccc(CC(NC(C)=O)C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate?
The InChIKey is TYCQOFPEJUFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(16)15-12(14(18)20-3)8-10-5-4-6-11(7-10)13(17)19-2/h4-7,12H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate?
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate has a molecular weight of 279.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 14334484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).