ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate

C14H19NO5 — CID 61499317

IUPACethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5/c1-3-18-14(17)9(2)15-7-11(16)10-4-5-12-13(6-10)20-8-19-12/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeyHAYZRQFOVZVEPU-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.99
Rot. Bonds6

About ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate

ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate (PubChem CID 61499317) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
PubChem CID61499317
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5/c1-3-18-14(17)9(2)15-7-11(16)10-4-5-12-13(6-10)20-8-19-12/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeyHAYZRQFOVZVEPU-UHFFFAOYSA-N
XLogP0.99
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate (CID 61499317) is ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate is CCOC(=O)C(C)NCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate?
The InChIKey is HAYZRQFOVZVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-18-14(17)9(2)15-7-11(16)10-4-5-12-13(6-10)20-8-19-12/h4-6,9,11,15-16H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate?
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate has a molecular weight of 281.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate is sourced from PubChem (CID 61499317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).