ethyl 2-(1,3-benzodioxol-5-ylamino)acetate

C11H13NO4 — CID 745625

IUPACethyl 2-(1,3-benzodioxol-5-ylamino)acetate
SMILESCCOC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO4/c1-2-14-11(13)6-12-8-3-4-9-10(5-8)16-7-15-9/h3-5,12H,2,6-7H2,1H3
InChIKeyRBJSJGMEPLUKQP-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.39
Rot. Bonds4

About ethyl 2-(1,3-benzodioxol-5-ylamino)acetate

ethyl 2-(1,3-benzodioxol-5-ylamino)acetate (PubChem CID 745625) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-ylamino)acetate
PubChem CID745625
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl 2-(1,3-benzodioxol-5-ylamino)acetate
SMILESCCOC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO4/c1-2-14-11(13)6-12-8-3-4-9-10(5-8)16-7-15-9/h3-5,12H,2,6-7H2,1H3
InChIKeyRBJSJGMEPLUKQP-UHFFFAOYSA-N
XLogP1.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylamino)acetate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylamino)acetate (CID 745625) is ethyl 2-(1,3-benzodioxol-5-ylamino)acetate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylamino)acetate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylamino)acetate is CCOC(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylamino)acetate?
The InChIKey is RBJSJGMEPLUKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-14-11(13)6-12-8-3-4-9-10(5-8)16-7-15-9/h3-5,12H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylamino)acetate?
ethyl 2-(1,3-benzodioxol-5-ylamino)acetate has a molecular weight of 223.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-ylamino)acetate is sourced from PubChem (CID 745625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).