[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate

C17H15NO5 — CID 5115531

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c19-16(10-21-17(20)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h1-8H,9-11H2,(H,18,19)
InChIKeyBVAAHIRPCBMZNF-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.89
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate (PubChem CID 5115531) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
PubChem CID5115531
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c19-16(10-21-17(20)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h1-8H,9-11H2,(H,18,19)
InChIKeyBVAAHIRPCBMZNF-UHFFFAOYSA-N
XLogP1.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate (CID 5115531) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate?
The InChIKey is BVAAHIRPCBMZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(10-21-17(20)13-4-2-1-3-5-13)18-9-12-6-7-14-15(8-12)23-11-22-14/h1-8H,9-11H2,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate is sourced from PubChem (CID 5115531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).