[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate

C17H15NO6 — CID 2510669

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO6/c1-21-13-5-2-11(3-6-13)17(20)22-9-16(19)18-12-4-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySPCDQAVRFQQUOT-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.22
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate (PubChem CID 2510669) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
PubChem CID2510669
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO6/c1-21-13-5-2-11(3-6-13)17(20)22-9-16(19)18-12-4-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySPCDQAVRFQQUOT-UHFFFAOYSA-N
XLogP2.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951919
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate (CID 2510669) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is SPCDQAVRFQQUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-21-13-5-2-11(3-6-13)17(20)22-9-16(19)18-12-4-7-14-15(8-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate is sourced from PubChem (CID 2510669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).