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

C13H15NO5 — CID 2428735

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-2-3-13(16)17-7-12(15)14-9-4-5-10-11(6-9)19-8-18-10/h4-6H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyGXRNSAAGFRSIGA-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.70
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate (PubChem CID 2428735) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate
PubChem CID2428735
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5/c1-2-3-13(16)17-7-12(15)14-9-4-5-10-11(6-9)19-8-18-10/h4-6H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyGXRNSAAGFRSIGA-UHFFFAOYSA-N
XLogP1.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)-2-chloroacetamide
CID 735851
N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
Ethyl 2-(1,3-benzodioxol-5-ylamino)acetate
CID 745625
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 835559
1,3-Benzodioxol-5-amine, N-ethyl-
CID 118365
3-(3,4-Diethoxyphenyl)-5-methyl-1,3-oxazolidine-2,4-dione
CID 139594652
N-(3,4-Dimethoxyphenyl)acetamide
CID 244160
N-(3,4-dimethoxyphenyl)oxolane-2-carboxamide
CID 2970691
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
CID 823577
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenoxy)acetamide
CID 836014
N-(1,3-benzodioxol-5-yl)-2-methoxyacetamide
CID 837107
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 868039

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate (CID 2428735) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate?
The InChIKey is GXRNSAAGFRSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-3-13(16)17-7-12(15)14-9-4-5-10-11(6-9)19-8-18-10/h4-6H,2-3,7-8H2,1H3,(H,14,15).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] butanoate has a molecular weight of 265.26 g/mol, XLogP of 1.70, 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-ylamino)-2-oxoethyl] butanoate is sourced from PubChem (CID 2428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).