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

C12H13NO5 — CID 2357786

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-2-12(15)16-6-11(14)13-8-3-4-9-10(5-8)18-7-17-9/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyDBTWITIEVQBLEG-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.31
Rot. Bonds4

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate (PubChem CID 2357786) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate
PubChem CID2357786
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-2-12(15)16-6-11(14)13-8-3-4-9-10(5-8)18-7-17-9/h3-5H,2,6-7H2,1H3,(H,13,14)
InChIKeyDBTWITIEVQBLEG-UHFFFAOYSA-N
XLogP1.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.31
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
Hydroxyethyl-3,4-methylenedioxyaniline hydrochloride
CID 175592
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
Dfc-cooh
CID 86079719
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)-2-(4-chlorophenoxy)acetamide
CID 836014
N-(1,3-benzodioxol-5-yl)-2-methoxyacetamide
CID 837107

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate (CID 2357786) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate?
The InChIKey is DBTWITIEVQBLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-12(15)16-6-11(14)13-8-3-4-9-10(5-8)18-7-17-9/h3-5H,2,6-7H2,1H3,(H,13,14).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] propanoate has a molecular weight of 251.24 g/mol, XLogP of 1.31, 4 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] propanoate is sourced from PubChem (CID 2357786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).