methyl 3-(acetamidomethyl)benzoate

C11H13NO3 — CID 20717921

IUPACmethyl 3-(acetamidomethyl)benzoate
SMILESCOC(=O)c1cccc(CNC(C)=O)c1
InChIInChI=1S/C11H13NO3/c1-8(13)12-7-9-4-3-5-10(6-9)11(14)15-2/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyLQGBCGZTMDREDU-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.11
Rot. Bonds3

About methyl 3-(acetamidomethyl)benzoate

methyl 3-(acetamidomethyl)benzoate (PubChem CID 20717921) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-(acetamidomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(acetamidomethyl)benzoate
PubChem CID20717921
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-(acetamidomethyl)benzoate
SMILESCOC(=O)c1cccc(CNC(C)=O)c1
InChIInChI=1S/C11H13NO3/c1-8(13)12-7-9-4-3-5-10(6-9)11(14)15-2/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyLQGBCGZTMDREDU-UHFFFAOYSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
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methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
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methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
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methyl 3-[(4-methylpentanoylamino)methyl]benzoate
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methyl 3-propylbenzoate
CID 12861009
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
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methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[[(2,5-dimethylfuran-3-yl)methylcarbamoylamino]methyl]benzoate
CID 84586835
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetamidomethyl)benzoate?
The IUPAC name of methyl 3-(acetamidomethyl)benzoate (CID 20717921) is methyl 3-(acetamidomethyl)benzoate.
What is the SMILES notation for methyl 3-(acetamidomethyl)benzoate?
The canonical SMILES for methyl 3-(acetamidomethyl)benzoate is COC(=O)c1cccc(CNC(C)=O)c1.
What is the InChIKey of methyl 3-(acetamidomethyl)benzoate?
The InChIKey is LQGBCGZTMDREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(13)12-7-9-4-3-5-10(6-9)11(14)15-2/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-(acetamidomethyl)benzoate?
methyl 3-(acetamidomethyl)benzoate has a molecular weight of 207.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetamidomethyl)benzoate is sourced from PubChem (CID 20717921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).