methyl 3-(3-acetamidopropanoyloxymethyl)benzoate

C14H17NO5 — CID 24652420

IUPACmethyl 3-(3-acetamidopropanoyloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCNC(C)=O)c1
InChIInChI=1S/C14H17NO5/c1-10(16)15-7-6-13(17)20-9-11-4-3-5-12(8-11)14(18)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyHVIQGJHXQCKBMT-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.04
Rot. Bonds6

About methyl 3-(3-acetamidopropanoyloxymethyl)benzoate

methyl 3-(3-acetamidopropanoyloxymethyl)benzoate (PubChem CID 24652420) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 3-(3-acetamidopropanoyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-acetamidopropanoyloxymethyl)benzoate
PubChem CID24652420
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 3-(3-acetamidopropanoyloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCNC(C)=O)c1
InChIInChI=1S/C14H17NO5/c1-10(16)15-7-6-13(17)20-9-11-4-3-5-12(8-11)14(18)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyHVIQGJHXQCKBMT-UHFFFAOYSA-N
XLogP1.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetamidopropanoyloxymethyl)benzoate?
The IUPAC name of methyl 3-(3-acetamidopropanoyloxymethyl)benzoate (CID 24652420) is methyl 3-(3-acetamidopropanoyloxymethyl)benzoate.
What is the SMILES notation for methyl 3-(3-acetamidopropanoyloxymethyl)benzoate?
The canonical SMILES for methyl 3-(3-acetamidopropanoyloxymethyl)benzoate is COC(=O)c1cccc(COC(=O)CCNC(C)=O)c1.
What is the InChIKey of methyl 3-(3-acetamidopropanoyloxymethyl)benzoate?
The InChIKey is HVIQGJHXQCKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(16)15-7-6-13(17)20-9-11-4-3-5-12(8-11)14(18)19-2/h3-5,8H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(3-acetamidopropanoyloxymethyl)benzoate?
methyl 3-(3-acetamidopropanoyloxymethyl)benzoate has a molecular weight of 279.29 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetamidopropanoyloxymethyl)benzoate is sourced from PubChem (CID 24652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).