ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate

C12H15NO5 — CID 55012550

IUPACethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H15NO5/c1-2-16-12(15)6-13-5-8-3-10-11(4-9(8)14)18-7-17-10/h3-4,13-14H,2,5-7H2,1H3
InChIKeyVWYZBZWTXUPHFA-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.77
Rot. Bonds5

About ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate

ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate (PubChem CID 55012550) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
PubChem CID55012550
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H15NO5/c1-2-16-12(15)6-13-5-8-3-10-11(4-9(8)14)18-7-17-10/h3-4,13-14H,2,5-7H2,1H3
InChIKeyVWYZBZWTXUPHFA-UHFFFAOYSA-N
XLogP0.77
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
CID 115602999
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 103275682
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
CID 86217931
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate (CID 55012550) is ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate is CCOC(=O)CNCc1cc2c(cc1O)OCO2.
What is the InChIKey of ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate?
The InChIKey is VWYZBZWTXUPHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-16-12(15)6-13-5-8-3-10-11(4-9(8)14)18-7-17-10/h3-4,13-14H,2,5-7H2,1H3.
What are the key properties of ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate?
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate has a molecular weight of 253.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate is sourced from PubChem (CID 55012550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).